3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-{spiro[2.4]heptane-1-carbonyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 416103
• 分子式: C28H30N2O2S
• 平均质量: 458.615
• 单一同位素质量: 458.20279921
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1C3(C1)CCCC3)C2)c1c2sccc2ccc1)CC1CC1
• Canonical SMILES: O=C(C1CC21CCCC2)N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1scc2
• InChI: InChI=1S/C28H30N2O2S/c31-26-22(21-5-3-4-19-9-13-33-25(19)21)14-20-17-29(12-8-24(20)30(26)16-18-6-7-18)27(32)23-15-28(23)10-1-2-11-28/h3-5,9,13-14,18,23H,1-2,6-8,10-12,15-17H2
• InChIKey: RLVIMZRHZZFAPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-{spiro[2.4]heptane-1-carbonyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-{spiro[2.4]heptane-1-carbonyl}-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(1-benzothien-7-yl)-1-(cyclopropylmethyl)-6-(spiro[2.4]hept-1-ylcarbonyl)-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): 3.9894278
• LogD (pH = 7.4): 3.989432
• Log P: 3.9894323
• 摩尔折射率: 132.5205 cm^3
• 极化性: 51.688866 Å^3
• 极化表面积: 40.62 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: 4.3
• LOG S: -6.67
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4