[(1R,3S,3aS,6aR)-1,5-dimethyl-3-[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase编号: 701760
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1([C@@H]2[C@H]3[C@@H]([C@@](N2)(CO)C)CN(C3)C)c(nn(c1)c1ccccc1)c1ccncc1
• Canonical SMILES: OC[C@]1(C)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1cn(nc1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C23H27N5O/c1-23(15-29)20-14-27(2)12-18(20)22(25-23)19-13-28(17-6-4-3-5-7-17)26-21(19)16-8-10-24-11-9-16/h3-11,13,18,20,22,25,29H,12,14-15H2,1-2H3/t18-,20+,22+,23+/m1/s1
• InChIKey: DLCBZSQHHUTDPC-VLSUOOLDSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,3S,3aS,6aR)-1,5-dimethyl-3-[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC传统名: [(1R,3S,3aS,6aR)-1,5-dimethyl-3-[1-phenyl-3-(pyridin-4-yl)pyrazol-4-yl]-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• 别名: [(1R*,3S*,3aS*,6aR*)-1,5-dimethyl-3-(1-phenyl-3-pyridin-4-yl-1H-pyrazol-4-yl)octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.774302
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5954986
• LogD (pH = 7.4): -1.4353004
• Log P: 1.7156482
• 摩尔折射率: 114.1554 cm^3
• 极化性: 46.30256 Å^3
• 极化表面积: 66.21 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: 5
• 质子供体: 2
• Log P: 2.02
• LOG S: -2.75
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 4