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

• ChemBase编号: 455040
• 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)NCc1nn(c2c1cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)[C@]12CNC[C@@H]2CN(C1)C
• InChI: InChI=1S/C18H25N5O/c1-3-23-16-7-5-4-6-14(16)15(21-23)9-20-17(24)18-11-19-8-13(18)10-22(2)12-18/h4-7,13,19H,3,8-12H2,1-2H3,(H,20,24)/t13-,18-/m1/s1
• InChIKey: YONVUCJPYBCTBY-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.159048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.475756
• LogD (pH = 7.4): -3.4549017
• Log P: 0.09021301
• 摩尔折射率: 105.152 cm^3
• 极化性: 37.626232 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 1.08
• LOG S: -2.51
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4