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

• ChemBase编号: 635787
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1C1CCN(CC1)C)c1ccc(cc1)CC)CCC3
• Canonical SMILES: CCc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCN(CC1)C
• InChI: InChI=1S/C23H33N3O/c1-3-17-5-7-18(8-6-17)21-15-19-16-25(20-9-13-24(2)14-10-20)22(27)23(19)11-4-12-26(21)23/h5-8,19-21H,3-4,9-16H2,1-2H3/t19-,21-,23-/m0/s1
• InChIKey: NECQAILRCXBPAJ-RRPUWOKSSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(4-ethylphenyl)-2-(1-methylpiperidin-4-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(4-ethylphenyl)-2-(1-methylpiperidin-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(4-ethylphenyl)-2-(1-methyl-4-piperidinyl)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): -3.341673
• LogD (pH = 7.4): 0.041811585
• Log P: 2.665536
• 摩尔折射率: 109.8966 cm^3
• 极化性: 42.914513 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: 2.79
• LOG S: -2.55
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2