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

• ChemBase编号: 656343
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C17H24N6O/c1-22-10-13-9-18-11-17(13,12-22)16(24)19-7-4-8-23-15-6-3-2-5-14(15)20-21-23/h2-3,5-6,13,18H,4,7-12H2,1H3,(H,19,24)/t13-,17-/m1/s1
• InChIKey: BGYLMWRVCFNBIW-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.663286
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.8363214
• LogD (pH = 7.4): -3.8061311
• Log P: -0.20588486
• 摩尔折射率: 103.2524 cm^3
• 极化性: 36.83044 Å^3
• 极化表面积: 75.08 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: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.93
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5