[(1S,3R,3aS,6aR)-5-methyl-1-phenyl-3-[1-(propan-2-yl)piperidin-4-yl]-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase编号: 784965
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: [C@@H]12[C@](N[C@@H]([C@@H]1CN(C2)C)C1CCN(CC1)C(C)C)(c1ccccc1)CO
• Canonical SMILES: OC[C@@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)C)C1CCN(CC1)C(C)C)c1ccccc1
• InChI: InChI=1S/C22H35N3O/c1-16(2)25-11-9-17(10-12-25)21-19-13-24(3)14-20(19)22(15-26,23-21)18-7-5-4-6-8-18/h4-8,16-17,19-21,23,26H,9-15H2,1-3H3/t19-,20+,21-,22-/m1/s1
• InChIKey: WOCKBKJIKFVCFL-CIAFKFPVSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,3R,3aS,6aR)-5-methyl-1-phenyl-3-[1-(propan-2-yl)piperidin-4-yl]-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC传统名: [(1S,3R,3aS,6aR)-3-(1-isopropylpiperidin-4-yl)-5-methyl-1-phenyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• 别名: [(1S*,3R*,3aS*,6aR*)-3-(1-isopropylpiperidin-4-yl)-5-methyl-1-phenyloctahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.67305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -7.0374
• LogD (pH = 7.4): -3.6357718
• Log P: 1.7184082
• 摩尔折射率: 107.8743 cm^3
• 极化性: 42.83436 Å^3
• 极化表面积: 38.74 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: 2.22
• LOG S: -2.7
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 4