(3R,4R)-1-(3-chloro-4-methoxybenzoyl)-3-cyclobutyl-4-methylpyrrolidin-3-ol

• ChemBase编号: 667661
• 分子式: C17H22ClNO3
• 平均质量: 323.81448
• 单一同位素质量: 323.12882125
• SMILES: N1(C(=O)c2cc(c(cc2)OC)Cl)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: COc1ccc(cc1Cl)C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C17H22ClNO3/c1-11-9-19(10-17(11,21)13-4-3-5-13)16(20)12-6-7-15(22-2)14(18)8-12/h6-8,11,13,21H,3-5,9-10H2,1-2H3/t11-,17+/m1/s1
• InChIKey: JVLKCSCDYUCXEO-DIFFPNOSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(3-chloro-4-methoxybenzoyl)-3-cyclobutyl-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(3-chloro-4-methoxybenzoyl)-3-cyclobutyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-(3-chloro-4-methoxybenzoyl)-3-cyclobutyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6039495
• LogD (pH = 7.4): 2.6039495
• Log P: 2.6039498
• 摩尔折射率: 85.9057 cm^3
• 极化性: 33.331768 Å^3
• 极化表面积: 49.77 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: 2.54
• LOG S: -3.73
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3