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

• ChemBase编号: 405881
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H23N5O/c1-22-9-12-8-18-10-17(12,11-22)16(23)19-7-6-15-20-13-4-2-3-5-14(13)21-15/h2-5,12,18H,6-11H2,1H3,(H,19,23)(H,20,21)/t12-,17-/m1/s1
• InChIKey: UBIIAEPSAKUONL-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-N-[2-(1H-benzimidazol-2-yl)ethyl]-2-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.838139
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -6.0555077
• LogD (pH = 7.4): -3.8024595
• Log P: -0.42791468
• 摩尔折射率: 88.6314 cm^3
• 极化性: 35.870087 Å^3
• 极化表面积: 73.05 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: 3
• Log P: 1.23
• LOG S: -2.53
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4