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

• ChemBase编号: 530498
• 分子式: C25H28N2OS2
• 平均质量: 436.63262
• 单一同位素质量: 436.16430553
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C1CCSCC1)c1c2sccc2ccc1)CC1CC1
• Canonical SMILES: O=c1c(cc2c(n1CC1CC1)CCN(C2)C1CCSCC1)c1cccc2c1scc2
• InChI: InChI=1S/C25H28N2OS2/c28-25-22(21-3-1-2-18-7-13-30-24(18)21)14-19-16-26(20-8-11-29-12-9-20)10-6-23(19)27(25)15-17-4-5-17/h1-3,7,13-14,17,20H,4-6,8-12,15-16H2
• InChIKey: OWEMSKQZRJBNAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(thian-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(thian-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(1-benzothien-7-yl)-1-(cyclopropylmethyl)-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: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8442598
• LogD (pH = 7.4): 2.567413
• Log P: 3.8229244
• 摩尔折射率: 128.8797 cm^3
• 极化性: 50.292423 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.73
• LOG S: -5.72
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 4