(3R,4R)-4-methyl-3-(propan-2-yl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 329462
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CC([C@]1(O)CN(C[C@H]1C)C(=O)c1cnc2c(c1)CCCC2)C
• InChI: InChI=1S/C18H26N2O2/c1-12(2)18(22)11-20(10-13(18)3)17(21)15-8-14-6-4-5-7-16(14)19-9-15/h8-9,12-13,22H,4-7,10-11H2,1-3H3/t13-,18-/m1/s1
• InChIKey: UQGRBQWQVRCMNR-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-methyl-3-(propan-2-yl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-isopropyl-4-methyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-isopropyl-4-methyl-1-(5,6,7,8-tetrahydro-3-quinolinylcarbonyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.951294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2425265
• LogD (pH = 7.4): 2.2846644
• Log P: 2.2852314
• 摩尔折射率: 86.7404 cm^3
• 极化性: 33.36905 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: 1.73
• LOG S: -2.88
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2