(3R)-3-cyclopropyl-4,4-dimethyl-1-(1-methyl-4-phenylpiperidine-4-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 766173
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)C2(CCN(CC2)C)c2ccccc2)C[C@](C(C1)(C)C)(C1CC1)O
• Canonical SMILES: CN1CCC(CC1)(c1ccccc1)C(=O)N1C[C@@](C(C1)(C)C)(O)C1CC1
• InChI: InChI=1S/C22H32N2O2/c1-20(2)15-24(16-22(20,26)18-9-10-18)19(25)21(11-13-23(3)14-12-21)17-7-5-4-6-8-17/h4-8,18,26H,9-16H2,1-3H3/t22-/m1/s1
• InChIKey: MLQBMJFREZKUPQ-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-cyclopropyl-4,4-dimethyl-1-(1-methyl-4-phenylpiperidine-4-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R)-3-cyclopropyl-4,4-dimethyl-1-(1-methyl-4-phenylpiperidine-4-carbonyl)pyrrolidin-3-ol
• 别名: (3R)-3-cyclopropyl-4,4-dimethyl-1-[(1-methyl-4-phenyl-4-piperidinyl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.775826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5063969
• LogD (pH = 7.4): 1.1952212
• Log P: 2.527629
• 摩尔折射率: 104.0314 cm^3
• 极化性: 40.962593 Å^3
• 极化表面积: 43.78 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: 2.48
• LOG S: -3.92
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3