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

• ChemBase编号: 721781
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)[C@@]12[C@H](CNC2)CNC1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)[C@]12CNC[C@@H]2CNC1
• InChI: InChI=1S/C16H27N5O/c1-4-14-11(2)20-21(12(14)3)6-5-19-15(22)16-9-17-7-13(16)8-18-10-16/h13,17-18H,4-10H2,1-3H3,(H,19,22)/t13-,16-
• InChIKey: WJXSWRVROPADPL-SAZUREKKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.6597
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -6.4507666
• LogD (pH = 7.4): -4.6106315
• Log P: -0.38382336
• 摩尔折射率: 98.163 cm^3
• 极化性: 33.645054 Å^3
• 极化表面积: 70.98 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: 0.82
• LOG S: -2.13
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 5