1-(cyclopropylmethyl)-6-(2,3-dihydro-1-benzofuran-2-carbonyl)-3-(isoquinolin-5-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 503780
• 分子式: C30H27N3O3
• 平均质量: 477.55368
• 单一同位素质量: 477.20524174
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1Oc3c(C1)cccc3)C2)c1c2c(cncc2)ccc1)CC1CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1ccnc2)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C30H27N3O3/c34-29-25(24-6-3-5-21-16-31-12-10-23(21)24)14-22-18-32(13-11-26(22)33(29)17-19-8-9-19)30(35)28-15-20-4-1-2-7-27(20)36-28/h1-7,10,12,14,16,19,28H,8-9,11,13,15,17-18H2
• InChIKey: XLLKITZAIOOXTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-6-(2,3-dihydro-1-benzofuran-2-carbonyl)-3-(isoquinolin-5-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-6-(2,3-dihydro-1-benzofuran-2-carbonyl)-3-(isoquinolin-5-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-6-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-3-(5-isoquinolinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.649352
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8007772
• LogD (pH = 7.4): 2.8608496
• Log P: 2.8616862
• 摩尔折射率: 138.668 cm^3
• 极化性: 53.929405 Å^3
• 极化表面积: 62.74 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: 3.23
• LOG S: -5.43
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4