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

• ChemBase编号: 592705
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C20H25N3O3/c24-13-15-12-23(11-14(15)10-22-7-3-4-8-22)20(26)18-9-21-19(25)17-6-2-1-5-16(17)18/h1-2,5-6,9,14-15,24H,3-4,7-8,10-13H2,(H,21,25)/t14-,15-/m1/s1
• InChIKey: HOKJXADNXWYRCA-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.585961
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4610298
• LogD (pH = 7.4): -2.151419
• Log P: -0.08423021
• 摩尔折射率: 100.4624 cm^3
• 极化性: 38.100098 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: -0.1
• LOG S: -3.02
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4