3-(3-fluorophenyl)-6-[(1-methyl-1H-indol-3-yl)methyl]-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 528003
• 分子式: C30H30FN5O
• 平均质量: 495.5905032
• 单一同位素质量: 495.24343883
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1cn(c2c1cccc2)C)c1cc(F)ccc1)CCn1nc(cc1)C
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCn1ccc(n1)C)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C30H30FN5O/c1-21-10-13-35(32-21)14-15-36-28-11-12-34(20-24-18-33(2)29-9-4-3-8-26(24)29)19-23(28)17-27(30(36)37)22-6-5-7-25(31)16-22/h3-10,13,16-18H,11-12,14-15,19-20H2,1-2H3
• InChIKey: NRYILFXAUQBDIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-6-[(1-methyl-1H-indol-3-yl)methyl]-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-6-[(1-methylindol-3-yl)methyl]-1-[2-(3-methylpyrazol-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-fluorophenyl)-6-[(1-methyl-1H-indol-3-yl)methyl]-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2960765
• LogD (pH = 7.4): 3.069497
• Log P: 3.864226
• 摩尔折射率: 157.5406 cm^3
• 极化性: 55.824257 Å^3
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.96
• LOG S: -7.01
• 极化表面积: 47.99 Å^2
• 可自由旋转的化学键: 6