2-(4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}morpholin-3-yl)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 650137
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(C(=O)N2C(CC(=O)N3CCCC3)COCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCOCC1CC(=O)N1CCCC1
• InChI: InChI=1S/C20H27N3O4/c1-26-19-16(11-14-5-4-6-17(14)21-19)20(25)23-9-10-27-13-15(23)12-18(24)22-7-2-3-8-22/h11,15H,2-10,12-13H2,1H3
• InChIKey: UGTQHNQDTWRDPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}morpholin-3-yl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}morpholin-3-yl)-1-(pyrrolidin-1-yl)ethanone
• 别名: 2-methoxy-3-({3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-4-morpholinyl}carbonyl)-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.97389424
• LogD (pH = 7.4): 0.97441655
• Log P: 0.9744232
• 摩尔折射率: 100.6923 cm^3
• 极化性: 38.34183 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.73
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4