3-(3-fluorophenyl)-6-[(2-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: 332131
• 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(Cc1c([nH]c3c1cccc3)C)C2)c1cc(F)ccc1)CCn1nc(cc1)C
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCn1ccc(n1)C)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C30H30FN5O/c1-20-10-13-35(33-20)14-15-36-29-11-12-34(19-27-21(2)32-28-9-4-3-8-25(27)28)18-23(29)17-26(30(36)37)22-6-5-7-24(31)16-22/h3-10,13,16-17,32H,11-12,14-15,18-19H2,1-2H3
• InChIKey: DDPJRGJOMQPCLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-6-[(2-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-[(2-methyl-1H-indol-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-[(2-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

• Acid pKa: 16.183462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1260717
• LogD (pH = 7.4): 2.8991504
• Log P: 3.8401115
• 摩尔折射率: 157.7936 cm^3
• 极化性: 55.82579 Å^3
• 极化表面积: 57.16 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: 4
• 质子供体: 1
• Log P: 4.95
• LOG S: -7.24
• 极化表面积: 58.85 Å^2
• 可自由旋转的化学键: 6