3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 404814
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C22H26N2O3/c1-23-19-10-4-3-7-16(19)14-18(21(23)25)22(26)24-12-6-11-20(24)15-8-5-9-17(13-15)27-2/h5,8-9,13-14,20H,3-4,6-7,10-12H2,1-2H3
• InChIKey: VWSNRWNCJJUUOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
• 别名: 3-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-1-methyl-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): 2.4493554
• LogD (pH = 7.4): 2.449356
• Log P: 2.449356
• 摩尔折射率: 106.3428 cm^3
• 极化性: 40.213062 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.98
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3