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

• ChemBase编号: 425623
• 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@@H](C1)C)(C1CCC1)O
• Canonical SMILES: CN1CCC(CC1)(c1ccccc1)C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C22H32N2O2/c1-17-15-24(16-22(17,26)19-9-6-10-19)20(25)21(11-13-23(2)14-12-21)18-7-4-3-5-8-18/h3-5,7-8,17,19,26H,6,9-16H2,1-2H3/t17-,22+/m1/s1
• InChIKey: IDZSBXKNRFQWLF-VGSWGCGISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.93443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5541795
• LogD (pH = 7.4): 1.1474384
• Log P: 2.479846
• 摩尔折射率: 104.2895 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: 2.5
• LOG S: -3.93
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3