(3S,5S)-5-(3,3-diphenylpiperidine-1-carbonyl)-1-methylpyrrolidin-3-amine

• ChemBase编号: 559465
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1(C(=O)[C@H]2N(C[C@H](C2)N)C)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C23H29N3O/c1-25-16-20(24)15-21(25)22(27)26-14-8-13-23(17-26,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,20-21H,8,13-17,24H2,1H3/t20-,21-/m0/s1
• InChIKey: OJTIIKJFKMREEN-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-5-(3,3-diphenylpiperidine-1-carbonyl)-1-methylpyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-5-(3,3-diphenylpiperidine-1-carbonyl)-1-methylpyrrolidin-3-amine
• 别名: (3S,5S)-5-[(3,3-diphenylpiperidin-1-yl)carbonyl]-1-methylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6861286
• LogD (pH = 7.4): 0.58491963
• Log P: 2.5326843
• 摩尔折射率: 119.6461 cm^3
• 极化性: 43.01672 Å^3
• 极化表面积: 49.57 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: 1
• Log P: 2.95
• LOG S: -4.0
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 3