3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase编号: 579502
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)CCN2C[C@@]([C@@H](C2)C)(O)C)c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCN1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C18H26N2O2/c1-14-12-19(13-18(14,2)22)11-9-17(21)20-10-5-7-15-6-3-4-8-16(15)20/h3-4,6,8,14,22H,5,7,9-13H2,1-2H3/t14-,18+/m1/s1
• InChIKey: OVBILYFVZVNOQF-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-1-[3-(3,4-dihydro-1(2H)-quinolinyl)-3-oxopropyl]-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.389343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6535957
• LogD (pH = 7.4): -0.2987229
• Log P: 1.7059907
• 摩尔折射率: 87.9894 cm^3
• 极化性: 34.308872 Å^3
• 极化表面积: 43.78 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: 2.71
• LOG S: -3.72
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3