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

• ChemBase编号: 691013
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)CCN2C[C@]([C@@H](C2)C)(C2CCC2)O)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCN1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C21H30N2O2/c1-16-13-22(15-21(16,25)19-7-4-8-19)11-10-20(24)23-12-9-17-5-2-3-6-18(17)14-23/h2-3,5-6,16,19,25H,4,7-15H2,1H3/t16-,21+/m1/s1
• InChIKey: MHWKDZHQSOXYPT-IERDGZPVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.955179
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2547239
• LogD (pH = 7.4): -0.27396786
• Log P: 2.1962748
• 摩尔折射率: 100.0178 cm^3
• 极化性: 39.116264 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.24
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4