(3R,4R)-3-cyclobutyl-4-methyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 747099
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C19H26N2O2/c1-13-11-21(12-19(13,23)16-6-4-7-16)18(22)15-9-14-5-2-3-8-17(14)20-10-15/h9-10,13,16,23H,2-8,11-12H2,1H3/t13-,19+/m1/s1
• InChIKey: NAMWDQICHSTBBX-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-4-methyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-4-methyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-(5,6,7,8-tetrahydro-3-quinolinylcarbonyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2233694
• LogD (pH = 7.4): 2.2655072
• Log P: 2.266074
• 摩尔折射率: 89.5392 cm^3
• 极化性: 34.48308 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.02
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2