2-methyl-1-{2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-2-oxoethyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 833222
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)N1CCOCC1)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C21H25N3O4/c1-15-13-19(25)16-5-2-3-6-17(16)24(15)14-20(26)23-8-4-7-18(23)21(27)22-9-11-28-12-10-22/h2-3,5-6,13,18H,4,7-12,14H2,1H3/t18-/m0/s1
• InChIKey: UNDHZXKXXUEPIK-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-2-oxoethyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-methyl-1-{2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-2-oxoethyl}quinolin-4-one
• 别名: 2-methyl-1-{2-[(2S)-2-(morpholin-4-ylcarbonyl)pyrrolidin-1-yl]-2-oxoethyl}quinolin-4(1H)-one (non-preferred name)

理论计算性质

JChem

• Acid pKa: 16.960985
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.62397295
• LogD (pH = 7.4): 0.623974
• Log P: 0.623974
• 摩尔折射率: 106.8338 cm^3
• 极化性: 39.8517 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.94
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 3