[(1R,3S,3aS,6aR)-3-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-5-ethyl-1-(2-methylpropyl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase编号: 826547
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c1([C@H]2N[C@@]([C@@H]3[C@H]2CN(C3)CC)(CC(C)C)CO)c(n(nc1)C)C1CC1
• Canonical SMILES: CCN1C[C@@H]2[C@H](C1)[C@@](N[C@@H]2c1cnn(c1C1CC1)C)(CO)CC(C)C
• InChI: InChI=1S/C20H34N4O/c1-5-24-10-16-17(11-24)20(12-25,8-13(2)3)22-18(16)15-9-21-23(4)19(15)14-6-7-14/h9,13-14,16-18,22,25H,5-8,10-12H2,1-4H3/t16-,17+,18-,20+/m1/s1
• InChIKey: FDZAFZAATVSONG-RMJJICAUSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,3S,3aS,6aR)-3-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-5-ethyl-1-(2-methylpropyl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC传统名: [(1R,3S,3aS,6aR)-3-(5-cyclopropyl-1-methylpyrazol-4-yl)-5-ethyl-1-(2-methylpropyl)-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• 别名: [(1R*,3S*,3aS*,6aR*)-3-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-5-ethyl-1-isobutyloctahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

理论计算性质

Provided by Chembridge

• Log P: 2.23
• LOG S: -2.62
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 112.8551 cm^3
• 极化性: 39.765438 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.765143
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.773117
• LogD (pH = 7.4): -1.5750582
• Log P: 1.4765352