3-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 855789
• 分子式: C28H27ClN4O2
• 平均质量: 486.99258
• 单一同位素质量: 486.1822538
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C(=O)CCc1nc2n(c1)cccc2)c1cc(Cl)ccc1)CC1CC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCc2n(c1=O)CC1CC1)C(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C28H27ClN4O2/c29-22-5-3-4-20(14-22)24-15-21-17-32(13-11-25(21)33(28(24)35)16-19-7-8-19)27(34)10-9-23-18-31-12-2-1-6-26(31)30-23/h1-6,12,14-15,18-19H,7-11,13,16-17H2
• InChIKey: MUEQHVNYBAJFCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1249292
• LogD (pH = 7.4): 2.8369343
• Log P: 2.8643062
• 摩尔折射率: 138.94 cm^3
• 极化性: 52.1807 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -6.86
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 6