4-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrole-3a-amido]-N-cyclohexylpiperidine-1-carboxamide

• ChemBase编号: 611253
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: [C@]12(C(=O)NC3CCN(C(=O)NC4CCCCC4)CC3)[C@H](CNC1)CNC2
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)[C@]12CNC[C@@H]2CNC1)NC1CCCCC1
• InChI: InChI=1S/C19H33N5O2/c25-17(19-12-20-10-14(19)11-21-13-19)22-16-6-8-24(9-7-16)18(26)23-15-4-2-1-3-5-15/h14-16,20-21H,1-13H2,(H,22,25)(H,23,26)/t14-,19-
• InChIKey: KKSIEJWHEFOMBW-QUWSVYMGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrole-3a-amido]-N-cyclohexylpiperidine-1-carboxamide
• IUPAC传统名: 4-[(3ar,6ar)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-amido]-N-cyclohexylpiperidine-1-carboxamide
• 别名: cis-N-{1-[(cyclohexylamino)carbonyl]piperidin-4-yl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.015915
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -7.02363
• LogD (pH = 7.4): -5.18599
• Log P: -0.9592243
• 摩尔折射率: 100.0971 cm^3
• 极化性: 39.428196 Å^3
• 极化表面积: 85.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.32
• LOG S: -2.98
• 极化表面积: 85.5 Å^2
• 可自由旋转的化学键: 3