1-(1,3-dioxo-2-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-2,3-dihydro-1H-isoindol-4-yl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 550015
• 分子式: C34H35N5O4
• 平均质量: 577.6728
• 单一同位素质量: 577.26890463
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2oc(nn2)c2ccccc2)C)CCC1)CC1C2C3(CC3)C(C=C2)C1
• Canonical SMILES: O=C(N(Cc1nnc(o1)c1ccccc1)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C34H35N5O4/c1-37(20-28-35-36-30(43-28)21-7-3-2-4-8-21)31(40)22-9-6-16-38(18-22)27-11-5-10-25-29(27)33(42)39(32(25)41)19-23-17-24-12-13-26(23)34(24)14-15-34/h2-5,7-8,10-13,22-24,26H,6,9,14-20H2,1H3
• InChIKey: IQNOLTODLGELOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dioxo-2-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-2,3-dihydro-1H-isoindol-4-yl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1,3-dioxo-2-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}isoindol-4-yl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide
• 别名: 1-[1,3-dioxo-2-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2398267
• LogD (pH = 7.4): 3.2398653
• Log P: 3.2398658
• 摩尔折射率: 175.2275 cm^3
• 极化性: 61.46108 Å^3
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.4
• LOG S: -7.39
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 7