3-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 835103
• 分子式: C28H26ClN3O3
• 平均质量: 487.97734
• 单一同位素质量: 487.16626939
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)CC1NC(=O)c3c1cccc3)C2)c1cc(Cl)ccc1)CC1CC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCc2n(c1=O)CC1CC1)C(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C28H26ClN3O3/c29-20-5-3-4-18(12-20)23-13-19-16-31(11-10-25(19)32(28(23)35)15-17-8-9-17)26(33)14-24-21-6-1-2-7-22(21)27(34)30-24/h1-7,12-13,17,24H,8-11,14-16H2,(H,30,34)
• InChIKey: KFSPMKAWAMCVJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.242664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7220764
• LogD (pH = 7.4): 2.7220764
• Log P: 2.7220767
• 摩尔折射率: 136.5607 cm^3
• 极化性: 51.33215 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -6.62
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5