1-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 588645
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: [C@@]12(C(=O)N3CCC(C(=O)NCc4ccc(cc4)C)CC3)[C@H](CNC2)CNC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)[C@]12CNC[C@@H]2CNC1)NCc1ccc(cc1)C
• InChI: InChI=1S/C21H30N4O2/c1-15-2-4-16(5-3-15)10-24-19(26)17-6-8-25(9-7-17)20(27)21-13-22-11-18(21)12-23-14-21/h2-5,17-18,22-23H,6-14H2,1H3,(H,24,26)/t18-,21-
• InChIKey: XEKZOTYJUIGTAA-XGAFWQRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(3ar,6ar)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carbonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
• 别名: 1-(cis-hexahydropyrrolo[3,4-c]pyrrol-3a(1H)-ylcarbonyl)-N-(4-methylbenzyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.732942
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -6.015091
• LogD (pH = 7.4): -4.177225
• Log P: 0.049088836
• 摩尔折射率: 105.4385 cm^3
• 极化性: 41.155476 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.7
• LOG S: -3.35
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4