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

• ChemBase编号: 838357
• 分子式: C24H26N2OS
• 平均质量: 390.54104
• 单一同位素质量: 390.17658446
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C1CCC1)c1c2sccc2ccc1)CC1CC1
• Canonical SMILES: O=c1c(cc2c(n1CC1CC1)CCN(C2)C1CCC1)c1cccc2c1scc2
• InChI: InChI=1S/C24H26N2OS/c27-24-21(20-6-1-3-17-10-12-28-23(17)20)13-18-15-25(19-4-2-5-19)11-9-22(18)26(24)14-16-7-8-16/h1,3,6,10,12-13,16,19H,2,4-5,7-9,11,14-15H2
• InChIKey: CGOIZTZXNZGZMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzothiophen-7-yl)-6-cyclobutyl-1-(cyclopropylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(1-benzothiophen-7-yl)-6-cyclobutyl-1-(cyclopropylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(1-benzothien-7-yl)-6-cyclobutyl-1-(cyclopropylmethyl)-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): 1.2496103
• LogD (pH = 7.4): 3.023728
• Log P: 3.8803973
• 摩尔折射率: 116.2388 cm^3
• 极化性: 45.393837 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: 4.96
• LOG S: -5.32
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 4