3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 690026
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CCN2CC([C@](C2)(O)C)(C)C)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCN1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C19H28N2O2/c1-18(2)13-20(14-19(18,3)23)10-9-17(22)21-11-8-15-6-4-5-7-16(15)12-21/h4-7,23H,8-14H2,1-3H3/t19-/m0/s1
• InChIKey: ULJZYASRAMPCMY-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]propan-1-one
• 别名: (3R)-1-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-3-oxopropyl]-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.178001
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5327036
• LogD (pH = 7.4): -0.16214474
• Log P: 1.8202883
• 摩尔折射率: 92.5663 cm^3
• 极化性: 36.16123 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: 2.59
• LOG S: -3.72
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3