(3R,4R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 476883
• 分子式: C17H22ClNO2
• 平均质量: 307.81508
• 单一同位素质量: 307.13390663
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C17H22ClNO2/c1-12-10-19(11-16(12,2)21)15(20)17(8-3-9-17)13-4-6-14(18)7-5-13/h4-7,12,21H,3,8-11H2,1-2H3/t12-,16+/m1/s1
• InChIKey: GXJYIYXMUPMQLW-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-3,4-dimethylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.369396
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9532914
• LogD (pH = 7.4): 2.9532917
• Log P: 2.9532917
• 摩尔折射率: 83.5738 cm^3
• 极化性: 32.820194 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.81
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2