6-(2,3-dihydro-1H-inden-2-yl)-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 401963
• 分子式: C30H29N3O2
• 平均质量: 463.57016
• 单一同位素质量: 463.22597718
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C1Cc2c(C1)cccc2)c1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)c1cc2CN(CCc2n(c1=O)Cc1ccccn1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C30H29N3O2/c1-35-27-11-6-9-23(17-27)28-18-24-19-32(26-15-21-7-2-3-8-22(21)16-26)14-12-29(24)33(30(28)34)20-25-10-4-5-13-31-25/h2-11,13,17-18,26H,12,14-16,19-20H2,1H3
• InChIKey: AHBCVIUYSWWXMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,3-dihydro-1H-inden-2-yl)-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(2,3-dihydro-1H-inden-2-yl)-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-(2,3-dihydro-1H-inden-2-yl)-3-(3-methoxyphenyl)-1-(2-pyridinylmethyl)-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): 0.7804988
• LogD (pH = 7.4): 2.4807503
• Log P: 3.8570533
• 摩尔折射率: 139.8886 cm^3
• 极化性: 53.234657 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.13
• LOG S: -5.65
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4