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

• ChemBase编号: 394733
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)[C@@]12[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)[C@]12CNC[C@@H]2CN(C1)C)C
• InChI: InChI=1S/C17H29N5O/c1-5-6-22-13(3)15(12(2)20-22)8-19-16(23)17-10-18-7-14(17)9-21(4)11-17/h14,18H,5-11H2,1-4H3,(H,19,23)/t14-,17-/m1/s1
• InChIKey: QCSUNGOULQFTCV-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.541364
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.7592154
• LogD (pH = 7.4): -3.7312934
• Log P: -0.15668288
• 摩尔折射率: 103.6117 cm^3
• 极化性: 35.479546 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 1.49
• LOG S: -2.8
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5