(2S)-2-(3,3-diphenylpiperidine-1-carbonyl)pyrrolidine-1-carboxamide

• ChemBase编号: 608781
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1([C@H](C(=O)N2CC(c3ccccc3)(c3ccccc3)CCC2)CCC1)C(=O)N
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)N)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c24-22(28)26-16-7-13-20(26)21(27)25-15-8-14-23(17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,20H,7-8,13-17H2,(H2,24,28)/t20-/m0/s1
• InChIKey: KFVXDUJYEAPCLU-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(3,3-diphenylpiperidine-1-carbonyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-(3,3-diphenylpiperidine-1-carbonyl)pyrrolidine-1-carboxamide
• 别名: (2S)-2-[(3,3-diphenylpiperidin-1-yl)carbonyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.731998
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6806126
• LogD (pH = 7.4): 2.6806126
• Log P: 2.6806126
• 摩尔折射率: 119.6186 cm^3
• 极化性: 42.271614 Å^3
• 极化表面积: 66.64 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: 2
• 质子供体: 1
• Log P: 2.04
• LOG S: -4.3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 3