(3aR,6aR)-2-cyclopentyl-N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 780753
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: [C@]12(C(=O)N(Cc3n(ccn3)C)C3CC3)CN(C[C@H]1CNC2)C1CCCC1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)C1CCCC1)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C20H31N5O/c1-23-9-8-22-18(23)12-25(17-6-7-17)19(26)20-13-21-10-15(20)11-24(14-20)16-4-2-3-5-16/h8-9,15-17,21H,2-7,10-14H2,1H3/t15-,20-/m1/s1
• InChIKey: JQVUWESOVSLAKF-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentyl-N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-cyclopentyl-N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-cyclopentyl-N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.4734817
• LogD (pH = 7.4): -4.3497663
• Log P: 0.42751017
• 摩尔折射率: 101.3941 cm^3
• 极化性: 39.713505 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 1.98
• LOG S: -3.5
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5