1-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 502455
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: [C@@]12(C(=O)N3CCC(N4CCCCC4)(C(=O)N)CC3)[C@H](CNC2)CNC1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)N1CCC(CC1)(C(=O)N)N1CCCCC1
• InChI: InChI=1S/C18H31N5O2/c19-15(24)18(23-6-2-1-3-7-23)4-8-22(9-5-18)16(25)17-12-20-10-14(17)11-21-13-17/h14,20-21H,1-13H2,(H2,19,24)/t14-,17-
• InChIKey: LNWXDAGQBYACQA-CZIWCDLHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.161018
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -10.523115
• LogD (pH = 7.4): -6.91342
• Log P: -1.9022896
• 摩尔折射率: 96.2236 cm^3
• 极化性: 37.974438 Å^3
• 极化表面积: 90.7 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: 5
• 质子供体: 3
• Log P: 0.44
• LOG S: -2.12
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 3