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

• ChemBase编号: 780951
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H26N2O2/c1-14-10-21(13-19(14,23)17-6-7-17)18(22)12-20-9-8-15-4-2-3-5-16(15)11-20/h2-5,14,17,23H,6-13H2,1H3/t14-,19+/m1/s1
• InChIKey: HJXFGNGWGLKGGX-KUHUBIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.934373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.010786137
• LogD (pH = 7.4): 1.3643162
• Log P: 1.5146933
• 摩尔折射率: 90.7174 cm^3
• 极化性: 35.35428 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: 2.14
• LOG S: -3.32
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3