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

• ChemBase编号: 411168
• 分子式: C24H26N2OS2
• 平均质量: 422.60604
• 单一同位素质量: 422.14865546
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C1CCSC1)c1c2sccc2ccc1)CC1CC1
• Canonical SMILES: O=c1c(cc2c(n1CC1CC1)CCN(C2)C1CSCC1)c1cccc2c1scc2
• InChI: InChI=1S/C24H26N2OS2/c27-24-21(20-3-1-2-17-7-11-29-23(17)20)12-18-14-25(19-8-10-28-15-19)9-6-22(18)26(24)13-16-4-5-16/h1-3,7,11-12,16,19H,4-6,8-10,13-15H2
• InChIKey: XSFXSIJTTJNBRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(thiolan-3-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-(thiolan-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(1-benzothien-7-yl)-1-(cyclopropylmethyl)-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): 1.0568436
• LogD (pH = 7.4): 2.828296
• Log P: 3.607057
• 摩尔折射率: 124.1683 cm^3
• 极化性: 48.44773 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: 4.57
• LOG S: -5.63
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 4