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

• ChemBase编号: 362644
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1[C@@H]([C@H]2[C@@H]([C@]1(CC(C)C)CO)CN(C2)C)c1c(Cn2nccc2)cccc1
• Canonical SMILES: OC[C@]1(CC(C)C)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1ccccc1Cn1cccn1
• InChI: InChI=1S/C22H32N4O/c1-16(2)11-22(15-27)20-14-25(3)13-19(20)21(24-22)18-8-5-4-7-17(18)12-26-10-6-9-23-26/h4-10,16,19-21,24,27H,11-15H2,1-3H3/t19-,20+,21-,22+/m1/s1
• InChIKey: IVTLTDHERLOVTO-MBDNFAEBSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,3S,3aS,6aR)-5-methyl-1-(2-methylpropyl)-3-[2-(1H-pyrazol-1-ylmethyl)phenyl]-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC传统名: [(1R,3S,3aS,6aR)-5-methyl-1-(2-methylpropyl)-3-[2-(pyrazol-1-ylmethyl)phenyl]-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• 别名: {(1R*,3S*,3aS*,6aR*)-1-isobutyl-5-methyl-3-[2-(1H-pyrazol-1-ylmethyl)phenyl]octahydropyrrolo[3,4-c]pyrrol-1-yl}methanol

理论计算性质

JChem

• 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: 14.765666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1389816
• LogD (pH = 7.4): -1.1715417
• Log P: 2.2208698
• 摩尔折射率: 120.376 cm^3
• 极化性: 42.8119 Å^3

Provided by Chembridge

• 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
• Log P: 2.62
• LOG S: -3.11