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

• ChemBase编号: 495063
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCCc1nc2c([nH]1)cccc2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H25N5O/c1-23-10-13-9-19-11-18(13,12-23)17(24)20-8-4-7-16-21-14-5-2-3-6-15(14)22-16/h2-3,5-6,13,19H,4,7-12H2,1H3,(H,20,24)(H,21,22)/t13-,18-/m1/s1
• InChIKey: BSRCVIBKCQDRSN-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.864719
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.7777185
• LogD (pH = 7.4): -3.514042
• Log P: -0.13601701
• 摩尔折射率: 93.3864 cm^3
• 极化性: 37.71461 Å^3
• 极化表面积: 73.05 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: 3
• Log P: 1.61
• LOG S: -2.96
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5