(5S,9aS,9bS)-5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-2-(2-phenylethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 544533
• 分子式: C22H27ClN4O
• 平均质量: 398.92898
• 单一同位素质量: 398.18733918
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)CCc2ccccc2)CCC3)c(n(nc1C)C)Cl
• Canonical SMILES: O=C1N(CCc2ccccc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C22H27ClN4O/c1-15-19(20(23)25(2)24-15)18-13-17-14-26(12-9-16-7-4-3-5-8-16)21(28)22(17)10-6-11-27(18)22/h3-5,7-8,17-18H,6,9-14H2,1-2H3/t17-,18-,22-/m0/s1
• InChIKey: KHHVRWLDCRFGKD-SPEDKVCISA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-2-(2-phenylethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-2-(2-phenylethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-2-(2-phenylethyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.55933577
• LogD (pH = 7.4): 2.2055404
• Log P: 2.5721595
• 摩尔折射率: 122.4717 cm^3
• 极化性: 42.96164 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.32
• LOG S: -4.35
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4