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

• ChemBase编号: 833758
• 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@H]([C@](C3CC3)(CC2)O)C)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCN1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C21H30N2O2/c1-16-14-22(13-10-21(16,25)19-6-7-19)11-9-20(24)23-12-8-17-4-2-3-5-18(17)15-23/h2-5,16,19,25H,6-15H2,1H3/t16-,21+/m1/s1
• InChIKey: YNHTXAVSPIIOAU-IERDGZPVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.281143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5343808
• LogD (pH = 7.4): -0.14815497
• Log P: 1.8116658
• 摩尔折射率: 100.2822 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: 2.59
• LOG S: -3.91
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4