(3R,4R)-3-cyclobutyl-4-methyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 657003
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)c2c3NCCCc3ccc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C(c1cccc2c1NCCC2)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C19H26N2O2/c1-13-11-21(12-19(13,23)15-7-3-8-15)18(22)16-9-2-5-14-6-4-10-20-17(14)16/h2,5,9,13,15,20,23H,3-4,6-8,10-12H2,1H3/t13-,19+/m1/s1
• InChIKey: JBVWJFZKFIBXAM-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-4-methyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-4-methyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-(1,2,3,4-tetrahydro-8-quinolinylcarbonyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933838
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7634025
• LogD (pH = 7.4): 2.7647936
• Log P: 2.7648115
• 摩尔折射率: 92.7421 cm^3
• 极化性: 34.753872 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.46
• LOG S: -3.59
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2