3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase编号: 381099
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCC2)c(=O)[nH]c2c(c1)CCC2
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C20H22N2O3/c1-25-15-7-2-6-14(11-15)18-9-4-10-22(18)20(24)16-12-13-5-3-8-17(13)21-19(16)23/h2,6-7,11-12,18H,3-5,8-10H2,1H3,(H,21,23)
• InChIKey: SMSYETLYFAEJFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.963186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7811097
• LogD (pH = 7.4): 1.7810062
• Log P: 1.7811114
• 摩尔折射率: 96.8451 cm^3
• 极化性: 36.532196 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.95
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3