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

• ChemBase编号: 686655
• 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](C[C@H]2CN1C1CCN(CC1)C)c1cc(C(F)(F)F)ccc1)CCC3
• Canonical SMILES: CN1CCC(CC1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H28F3N3O/c1-26-10-6-18(7-11-26)27-14-17-13-19(28-9-3-8-21(17,28)20(27)29)15-4-2-5-16(12-15)22(23,24)25/h2,4-5,12,17-19H,3,6-11,13-14H2,1H3/t17-,19-,21-/m0/s1
• InChIKey: PIHHXMUBGVMFQQ-CUWPLCDZSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-(1-methylpiperidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-(1-methylpiperidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(1-methyl-4-piperidinyl)-5-[3-(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): -2.4781106
• LogD (pH = 7.4): 0.99472743
• Log P: 2.5853941
• 摩尔折射率: 106.2281 cm^3
• 极化性: 40.287746 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: -3.01
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2