(5S,9aS,9bS)-2-(1-methylpiperidin-4-yl)-5-[2-(trifluoromethyl)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 645558
• 分子式: C22H28F3N3O
• 平均质量: 407.4724296
• 单一同位素质量: 407.21844719
• SMILES: C1(=O)[C@@]23N([C@H](c4c(C(F)(F)F)cccc4)C[C@H]2CN1C1CCN(CC1)C)CCC3
• Canonical SMILES: CN1CCC(CC1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H28F3N3O/c1-26-11-7-16(8-12-26)27-14-15-13-19(28-10-4-9-21(15,28)20(27)29)17-5-2-3-6-18(17)22(23,24)25/h2-3,5-6,15-16,19H,4,7-14H2,1H3/t15-,19-,21-/m0/s1
• InChIKey: BMUFMCCPAAOOCS-ZRCAFCQKSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-(1-methylpiperidin-4-yl)-5-[2-(trifluoromethyl)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-(1-methylpiperidin-4-yl)-5-[2-(trifluoromethyl)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(1-methyl-4-piperidinyl)-5-[2-(trifluoromethyl)phenyl]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): -2.6350775
• LogD (pH = 7.4): 0.8728066
• Log P: 2.5853941
• 摩尔折射率: 106.2281 cm^3
• 极化性: 40.287754 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -2.64
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2