1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 587971
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C20H31N3O3/c1-21(8-9-24)10-18-12-23(13-19(18)15-25)20(26)14-22-7-6-16-4-2-3-5-17(16)11-22/h2-5,18-19,24-25H,6-15H2,1H3/t18-,19-/m1/s1
• InChIKey: IVLZMSKVPJTUJQ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-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)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: 2-[{[(3R*,4R*)-1-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195643
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.468716
• LogD (pH = 7.4): -2.3819656
• Log P: -0.5629322
• 摩尔折射率: 103.7736 cm^3
• 极化性: 40.072205 Å^3
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.21
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 7