1-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 589430
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C22H35N3O3/c1-23(9-10-28-2)12-18-11-19(17-26)14-25(13-18)22(27)16-24-8-7-20-5-3-4-6-21(20)15-24/h3-6,18-19,26H,7-17H2,1-2H3/t18-,19+/m1/s1
• InChIKey: OBAOFFKCZPIBLJ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}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-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]ethanone
• 别名: ((3S*,5R*)-1-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.430075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.413306
• LogD (pH = 7.4): -1.4696856
• Log P: 0.5247629
• 摩尔折射率: 113.1258 cm^3
• 极化性: 43.82713 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.64
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8