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

• ChemBase编号: 607120
• 分子式: C28H31N5O4
• 平均质量: 501.57684
• 单一同位素质量: 501.2376045
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCC2C3C4(CC4)C(C=C3)C2)CC1)Cc1nonc1C
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1nonc1C)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C28H31N5O4/c1-16-22(31-37-30-16)15-33-26(35)20-3-2-4-23(24(20)27(33)36)32-11-7-17(8-12-32)25(34)29-14-18-13-19-5-6-21(18)28(19)9-10-28/h2-6,17-19,21H,7-15H2,1H3,(H,29,34)
• InChIKey: BJARVTDQCVNBMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.326038
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5824727
• LogD (pH = 7.4): 1.5825915
• Log P: 1.5825931
• 摩尔折射率: 139.5705 cm^3
• 极化性: 51.16085 Å^3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.02
• LOG S: -6.45
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6