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

• ChemBase编号: 618359
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)[nH]c2c(c(=O)c1)cccc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C20H25N3O4/c24-13-15-12-23(11-14(15)10-22-5-7-27-8-6-22)20(26)18-9-19(25)16-3-1-2-4-17(16)21-18/h1-4,9,14-15,24H,5-8,10-13H2,(H,21,25)/t14-,15-/m1/s1
• InChIKey: CTXLWMWVCQRZPS-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.295011
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.96901226
• LogD (pH = 7.4): -0.045521963
• Log P: -0.08149105
• 摩尔折射率: 104.8849 cm^3
• 极化性: 38.940033 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.36
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 4