(3aR,6aR)-2-cyclopentyl-N-{[1-(methoxymethyl)cyclopropyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 738685
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCC1(CC1)COC
• Canonical SMILES: COCC1(CNC(=O)[C@]23CNC[C@@H]3CN(C2)C2CCCC2)CC1
• InChI: InChI=1S/C18H31N3O2/c1-23-13-17(6-7-17)10-20-16(22)18-11-19-8-14(18)9-21(12-18)15-4-2-3-5-15/h14-15,19H,2-13H2,1H3,(H,20,22)/t14-,18-/m1/s1
• InChIKey: MMPJGRPCEOOBDQ-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.876445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.0963736
• LogD (pH = 7.4): -4.4600043
• Log P: 0.35635746
• 摩尔折射率: 90.3611 cm^3
• 极化性: 35.921352 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.71
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6