(3aR,6aR)-2-cyclopropanecarbonyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 514461
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: [C@@]12(CN(C(=O)C3CC3)C[C@H]1CNC2)C(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1nnc2n1CCC2)C1CC1
• InChI: InChI=1S/C17H24N6O2/c24-15(11-3-4-11)22-8-12-6-18-9-17(12,10-22)16(25)19-7-14-21-20-13-2-1-5-23(13)14/h11-12,18H,1-10H2,(H,19,25)/t12-,17-/m1/s1
• InChIKey: VJGHTQZXPQWVRC-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopropanecarbonyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-cyclopropanecarbonyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-(cyclopropylcarbonyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.109345
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.4538865
• LogD (pH = 7.4): -5.0482306
• Log P: -2.2201257
• 摩尔折射率: 92.0956 cm^3
• 极化性: 34.82427 Å^3
• 极化表面积: 92.15 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: 5
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.21
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4