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

• ChemBase编号: 443360
• 分子式: C25H26N2O2S
• 平均质量: 418.55114
• 单一同位素质量: 418.17149908
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)CC1CC1)C2)c1c2sccc2ccc1)CC1CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1scc2)CC1CC1
• InChI: InChI=1S/C25H26N2O2S/c28-23(12-16-4-5-16)26-10-8-22-19(15-26)13-21(25(29)27(22)14-17-6-7-17)20-3-1-2-18-9-11-30-24(18)20/h1-3,9,11,13,16-17H,4-8,10,12,14-15H2
• InChIKey: NDRTUBPNTKFAAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzothiophen-7-yl)-6-(2-cyclopropylacetyl)-1-(cyclopropylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(1-benzothiophen-7-yl)-6-(2-cyclopropylacetyl)-1-(cyclopropylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(1-benzothien-7-yl)-6-(cyclopropylacetyl)-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): 3.1655557
• LogD (pH = 7.4): 3.165556
• Log P: 3.1655562
• 摩尔折射率: 120.6721 cm^3
• 极化性: 46.890167 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.49
• LOG S: -5.88
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5