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

• ChemBase编号: 668012
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H32N2O3/c1-17-14-24(11-9-22(17,26)20-7-12-27-13-8-20)21(25)16-23-10-6-18-4-2-3-5-19(18)15-23/h2-5,17,20,26H,6-16H2,1H3/t17-,22+/m1/s1
• InChIKey: BMQDBBGOGKLURK-VGSWGCGISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-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)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.2714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5014791
• LogD (pH = 7.4): 0.99719644
• Log P: 1.2158626
• 摩尔折射率: 106.9343 cm^3
• 极化性: 41.571583 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.87
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3