1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-(3-methoxyphenyl)pyrrolidine

• ChemBase编号: 542748
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C21H24N2O3/c1-25-16-8-3-7-15(12-16)19-10-5-11-23(19)21(24)17-13-14-6-4-9-18(14)22-20(17)26-2/h3,7-8,12-13,19H,4-6,9-11H2,1-2H3
• InChIKey: JYQDYEGPXWKJQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4037914
• LogD (pH = 7.4): 3.4043133
• Log P: 3.40432
• 摩尔折射率: 100.294 cm^3
• 极化性: 38.174908 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.56
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4