4-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 447879
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2C[C@@H](CN3CCCC3)C[C@H](C2)CO)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C21H27N3O3/c25-14-16-9-15(11-23-7-3-4-8-23)12-24(13-16)21(27)19-10-22-20(26)18-6-2-1-5-17(18)19/h1-2,5-6,10,15-16,25H,3-4,7-9,11-14H2,(H,22,26)/t15-,16-/m1/s1
• InChIKey: BNEJDXGIBCGEGM-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
• 别名: 4-{[(3R*,5R*)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]carbonyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.586991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0423188
• LogD (pH = 7.4): -1.8157734
• Log P: 0.25567117
• 摩尔折射率: 105.0634 cm^3
• 极化性: 39.93893 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -2.72
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4