1-(cyclopropylmethyl)-3-(isoquinolin-5-yl)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 345801
• 分子式: C31H31N3O2
• 平均质量: 477.59674
• 单一同位素质量: 477.24162725
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C/C=C/c1ccc(cc1)OC)c1c2c(cncc2)ccc1)CC1CC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1ccnc2
• InChI: InChI=1S/C31H31N3O2/c1-36-26-11-9-22(10-12-26)4-3-16-33-17-14-30-25(21-33)18-29(31(35)34(30)20-23-7-8-23)28-6-2-5-24-19-32-15-13-27(24)28/h2-6,9-13,15,18-19,23H,7-8,14,16-17,20-21H2,1H3/b4-3+
• InChIKey: AESBYWFERNRJPN-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-(isoquinolin-5-yl)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-(isoquinolin-5-yl)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-3-(5-isoquinolinyl)-6-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-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): 1.9610809
• LogD (pH = 7.4): 3.668991
• Log P: 4.0427613
• 摩尔折射率: 146.7742 cm^3
• 极化性: 56.71644 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.85
• LOG S: -5.75
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6