1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 685721
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H24N2O2/c1-13-9-19(12-17(13,2)21)16(20)11-18-8-7-14-5-3-4-6-15(14)10-18/h3-6,13,21H,7-12H2,1-2H3/t13-,17+/m1/s1
• InChIKey: DJNMGNDOCFKELC-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-(3,4-dihydro-2(1H)-isoquinolinylacetyl)-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.369373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43455556
• LogD (pH = 7.4): 0.940547
• Log P: 1.090924
• 摩尔折射率: 83.524 cm^3
• 极化性: 32.39941 Å^3
• 极化表面积: 43.78 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: 1.77
• LOG S: -2.81
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2