6-(1H-indol-3-ylmethyl)-3-[(E)-2-phenylethenyl]-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 610058
• 分子式: C31H28N4O
• 平均质量: 472.58022
• 单一同位素质量: 472.22631154
• SMILES: n1(c2c(cc(c1=O)/C=C/c1ccccc1)CN(Cc1c[nH]c3c1cccc3)CC2)Cc1ncccc1
• Canonical SMILES: O=c1c(/C=C/c2ccccc2)cc2c(n1Cc1ccccn1)CCN(C2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C31H28N4O/c36-31-24(14-13-23-8-2-1-3-9-23)18-25-20-34(21-26-19-33-29-12-5-4-11-28(26)29)17-15-30(25)35(31)22-27-10-6-7-16-32-27/h1-14,16,18-19,33H,15,17,20-22H2/b14-13+
• InChIKey: HVQINMLBPMKDFV-BUHFOSPRSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1H-indol-3-ylmethyl)-3-[(E)-2-phenylethenyl]-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(1H-indol-3-ylmethyl)-3-[(E)-2-phenylethenyl]-1-(pyridin-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-(1H-indol-3-ylmethyl)-3-[(E)-2-phenylvinyl]-1-(2-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.972975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5525563
• LogD (pH = 7.4): 3.3392594
• Log P: 4.196352
• 摩尔折射率: 147.0957 cm^3
• 极化性: 56.65314 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 4.35
• LOG S: -6.44
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6