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

• ChemBase编号: 631961
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H33N3O2/c26-17-21-15-25(14-20(21)13-23-9-4-1-5-10-23)22(27)16-24-11-8-18-6-2-3-7-19(18)12-24/h2-3,6-7,20-21,26H,1,4-5,8-17H2/t20-,21-/m1/s1
• InChIKey: GFYIVJBZKZKERF-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)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-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.061503
• LogD (pH = 7.4): -1.155523
• Log P: 0.9775359
• 摩尔折射率: 109.6233 cm^3
• 极化性: 42.40866 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.69
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5