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

• ChemBase编号: 487712
• 分子式: C30H27N3O4
• 平均质量: 493.55308
• 单一同位素质量: 493.20015636
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1Oc3c(OC1)cccc3)C2)c1c2c(cncc2)ccc1)CC1CC1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1ccnc2
• InChI: InChI=1S/C30H27N3O4/c34-29-24(23-5-3-4-20-15-31-12-10-22(20)23)14-21-17-32(13-11-25(21)33(29)16-19-8-9-19)30(35)28-18-36-26-6-1-2-7-27(26)37-28/h1-7,10,12,14-15,19,28H,8-9,11,13,16-18H2
• InChIKey: XDYSHXGDUQTZGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-6-(2,3-dihydro-1,4-benzodioxine-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-1,4-benzodioxine-2-carbonyl)-3-(isoquinolin-5-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-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: 12.650902
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4316924
• LogD (pH = 7.4): 2.4917624
• Log P: 2.4926016
• 摩尔折射率: 139.8526 cm^3
• 极化性: 54.596676 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: 3.43
• LOG S: -4.91
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4