(3ar,6ar)-N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 750801
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: [C@@]12(C(=O)NCc3nc4c([nH]3)cc(c(c4)C)C)[C@@H](CNC1)CNC2
• Canonical SMILES: Cc1cc2[nH]c(nc2cc1C)CNC(=O)[C@]12CNC[C@@H]2CNC1
• InChI: InChI=1S/C17H23N5O/c1-10-3-13-14(4-11(10)2)22-15(21-13)7-20-16(23)17-8-18-5-12(17)6-19-9-17/h3-4,12,18-19H,5-9H2,1-2H3,(H,20,23)(H,21,22)/t12-,17-
• InChIKey: XFNMDVBGOGBCRG-QASKLWRZSA-N

名称和登记号

名称

• IUPAC标准名: (3ar,6ar)-N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3ar,6ar)-N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: cis-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• 极化性: 35.708336 Å^3
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.988513
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -6.2349243
• LogD (pH = 7.4): -4.0262704
• Log P: -0.10625146
• 摩尔折射率: 88.7197 cm^3

Provided by Chembridge

• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 4
• Log P: 1.88
• LOG S: -3.09