1-{2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 827826
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(CC(=O)N2[C@H](C(=O)N3CCOCC3)CCC2)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)N1CCOCC1)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C20H25N3O4/c24-18-8-7-15-4-1-2-5-16(15)23(18)14-19(25)22-9-3-6-17(22)20(26)21-10-12-27-13-11-21/h1-2,4-5,17H,3,6-14H2/t17-/m0/s1
• InChIKey: GLSCQSURBFNVIG-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-{2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydroquinolin-2-one
• 别名: 1-{2-[(2S)-2-(morpholin-4-ylcarbonyl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydroquinolin-2(1H)-one (non-preferred name)

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.16013
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.016723875
• LogD (pH = 7.4): 0.016723875
• Log P: 0.016723875
• 摩尔折射率: 99.063 cm^3
• 极化性: 38.269928 Å^3
• 极化表面积: 70.16 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.81
• 极化表面积: 70.16 Å^2