1-(cyclopropylmethyl)-3-(2,3-dimethoxyphenyl)-6-(thian-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 637506
• 分子式: C25H32N2O3S
• 平均质量: 440.59818
• 单一同位素质量: 440.21336389
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C1CCSCC1)c1c(c(OC)ccc1)OC)CC1CC1
• Canonical SMILES: COc1c(OC)cccc1c1cc2CN(CCc2n(c1=O)CC1CC1)C1CCSCC1
• InChI: InChI=1S/C25H32N2O3S/c1-29-23-5-3-4-20(24(23)30-2)21-14-18-16-26(19-9-12-31-13-10-19)11-8-22(18)27(25(21)28)15-17-6-7-17/h3-5,14,17,19H,6-13,15-16H2,1-2H3
• InChIKey: NNQAZQTXKDQRBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-(2,3-dimethoxyphenyl)-6-(thian-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-(2,3-dimethoxyphenyl)-6-(thian-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-3-(2,3-dimethoxyphenyl)-6-(tetrahydro-2H-thiopyran-4-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): -0.2238163
• LogD (pH = 7.4): 1.5313679
• Log P: 2.631557
• 摩尔折射率: 128.466 cm^3
• 极化性: 49.137882 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.82
• LOG S: -4.15
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4