1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 690511
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H33N3O3/c26-16-20-14-25(13-19(20)12-23-9-6-21(27)7-10-23)22(28)15-24-8-5-17-3-1-2-4-18(17)11-24/h1-4,19-21,26-27H,5-16H2/t19-,20-/m1/s1
• InChIKey: JCZHKPMQCFEHDF-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9811735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.36539
• LogD (pH = 7.4): -2.2077737
• Log P: -0.5547706
• 摩尔折射率: 111.2056 cm^3
• 极化性: 43.02656 Å^3
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.54
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 5