(3ar,6ar)-N-({2-[4-(hydroxymethyl)piperidin-1-yl]phenyl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 677542
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: [C@]12(C(=O)NCc3c(N4CCC(CC4)CO)cccc3)[C@@H](CNC2)CNC1
• Canonical SMILES: OCC1CCN(CC1)c1ccccc1CNC(=O)[C@]12CNC[C@@H]2CNC1
• InChI: InChI=1S/C20H30N4O2/c25-12-15-5-7-24(8-6-15)18-4-2-1-3-16(18)9-23-19(26)20-13-21-10-17(20)11-22-14-20/h1-4,15,17,21-22,25H,5-14H2,(H,23,26)/t17-,20-
• InChIKey: PSBLTAAAVVQFON-IRJFHVNHSA-N

名称和登记号

名称

• IUPAC标准名: (3ar,6ar)-N-({2-[4-(hydroxymethyl)piperidin-1-yl]phenyl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3ar,6ar)-N-({2-[4-(hydroxymethyl)piperidin-1-yl]phenyl}methyl)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: cis-N-{2-[4-(hydroxymethyl)piperidin-1-yl]benzyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.2575655
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -6.4321766
• LogD (pH = 7.4): -4.5189686
• Log P: -0.2911485
• 摩尔折射率: 103.3707 cm^3
• 极化性: 39.940872 Å^3
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.4
• LOG S: -3.01
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 5