1-methyl-3-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 686795
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C19H21N3O2/c1-21-17-8-3-2-6-13(17)10-15(18(21)23)19(24)22-11-14(12-22)16-7-4-5-9-20-16/h4-5,7,9-10,14H,2-3,6,8,11-12H2,1H3
• InChIKey: FNHRYTGHCWWAOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-[3-(pyridin-2-yl)azetidine-1-carbonyl]-5,6,7,8-tetrahydroquinolin-2-one
• 别名: 1-methyl-3-{[3-(2-pyridinyl)-1-azetidinyl]carbonyl}-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.99009335
• LogD (pH = 7.4): 1.0226349
• Log P: 1.0230672
• 摩尔折射率: 92.7766 cm^3
• 极化性: 34.959118 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.53
• LOG S: -0.71
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2