1-(cyclopropylmethyl)-3-(isoquinolin-5-yl)-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 456455
• 分子式: C29H28N4O3
• 平均质量: 480.55762
• 单一同位素质量: 480.21614078
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2c(n(c(=O)c(c2)c2c3c(cncc3)ccc2)CC2CC2)CC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1ccnc2
• InChI: InChI=1S/C29H28N4O3/c34-28-24(22-6-3-4-19-15-30-12-10-21(19)22)14-20-17-32(13-11-25(20)33(28)16-18-8-9-18)29(35)27-23-5-1-2-7-26(23)36-31-27/h3-4,6,10,12,14-15,18H,1-2,5,7-9,11,13,16-17H2
• InChIKey: RMXVIFDDYKPAMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-(isoquinolin-5-yl)-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-(isoquinolin-5-yl)-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-3-(5-isoquinolinyl)-6-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.852947
• LogD (pH = 7.4): 2.9130192
• Log P: 2.913856
• 摩尔折射率: 138.9052 cm^3
• 极化性: 52.540794 Å^3
• 极化表面积: 79.54 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: 3.21
• LOG S: -6.14
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4