(3aR,6aR)-2-cyclopropanecarbonyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 655473
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: [C@@]12(CN(C(=O)C3CC3)C[C@H]1CNC2)C(=O)NCc1n2c(nc1)c(ccc2)C
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1cnc2n1cccc2C)C1CC1
• InChI: InChI=1S/C20H25N5O2/c1-13-3-2-6-25-16(8-22-17(13)25)9-23-19(27)20-11-21-7-15(20)10-24(12-20)18(26)14-4-5-14/h2-3,6,8,14-15,21H,4-5,7,9-12H2,1H3,(H,23,27)/t15-,20-/m1/s1
• InChIKey: QLPIMNHDXZNABT-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopropanecarbonyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-cyclopropanecarbonyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-(cyclopropylcarbonyl)-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.167683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.564503
• LogD (pH = 7.4): -3.440666
• Log P: -0.5683881
• 摩尔折射率: 102.162 cm^3
• 极化性: 38.917965 Å^3
• 极化表面积: 78.74 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: 2
• Log P: 1.71
• LOG S: -3.34
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 4