(3aR,6aR)-2-cyclopentyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 863154
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)C1CCCC1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C20H32N6O/c27-19(22-11-18-24-23-17-8-2-1-5-9-26(17)18)20-13-21-10-15(20)12-25(14-20)16-6-3-4-7-16/h15-16,21H,1-14H2,(H,22,27)/t15-,20-/m1/s1
• InChIKey: PCYKVAODEVZKIE-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-cyclopentyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-cyclopentyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.430705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.4336977
• LogD (pH = 7.4): -4.7912803
• Log P: -0.13147718
• 摩尔折射率: 106.0404 cm^3
• 极化性: 40.604897 Å^3
• 极化表面积: 75.08 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: 1.29
• LOG S: -3.02
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4