1-methyl-3-phenyl-6-(thiolan-3-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 554162
• 分子式: C19H22N2OS
• 平均质量: 326.45578
• 单一同位素质量: 326.14528433
• SMILES: c12c(n(c(=O)c(c1)c1ccccc1)C)CCN(C2)C1CCSC1
• Canonical SMILES: Cn1c2CCN(Cc2cc(c1=O)c1ccccc1)C1CSCC1
• InChI: InChI=1S/C19H22N2OS/c1-20-18-7-9-21(16-8-10-23-13-16)12-15(18)11-17(19(20)22)14-5-3-2-4-6-14/h2-6,11,16H,7-10,12-13H2,1H3
• InChIKey: FIAHFCAKYXNASB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-phenyl-6-(thiolan-3-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-methyl-3-phenyl-6-(thiolan-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-methyl-3-phenyl-6-(tetrahydro-3-thienyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.6133182
• LogD (pH = 7.4): 1.1588933
• Log P: 1.950455
• 摩尔折射率: 98.8862 cm^3
• 极化性: 37.476677 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.48
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 2