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-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 793654
• 分子式: C33H33N5O4
• 平均质量: 563.64622
• 单一同位素质量: 563.25325456
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2oc(nn2)c2ccccc2)CCC1)CC1C2C3(CC3)C(C=C2)C1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CC2C3(C1C=C2)CC3)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C33H33N5O4/c39-29(34-17-27-35-36-30(42-27)20-6-2-1-3-7-20)21-8-5-15-37(18-21)26-10-4-9-24-28(26)32(41)38(31(24)40)19-22-16-23-11-12-25(22)33(23)13-14-33/h1-4,6-7,9-12,21-23,25H,5,8,13-19H2,(H,34,39)
• InChIKey: VUMLSBRLLTWRAQ-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-[(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-[(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-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.551978
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0161505
• LogD (pH = 7.4): 3.0161865
• Log P: 3.0161896
• 摩尔折射率: 170.3308 cm^3
• 极化性: 59.62264 Å^3
• 极化表面积: 108.64 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: 1
• Log P: 4.22
• LOG S: -7.9
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 7