N-({7-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)ethane-1-sulfonamide

• ChemBase编号: 507817
• 分子式: C25H33N3O4S
• 平均质量: 471.61222
• 单一同位素质量: 471.21917755
• SMILES: N1(C(=O)C2(c3ccc(cc3)OC)CCCC2)Cc2c(c(CNS(=O)(=O)CC)c(nc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)CC)C
• InChI: InChI=1S/C25H33N3O4S/c1-4-33(30,31)27-16-23-18(2)26-15-19-17-28(14-11-22(19)23)24(29)25(12-5-6-13-25)20-7-9-21(32-3)10-8-20/h7-10,15,27H,4-6,11-14,16-17H2,1-3H3
• InChIKey: VYMJZWHUWOQVTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)ethane-1-sulfonamide
• IUPAC传统名: N-({7-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)ethanesulfonamide
• 别名: N-[(7-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.737313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0755439
• LogD (pH = 7.4): 2.2420282
• Log P: 2.2448547
• 摩尔折射率: 128.6671 cm^3
• 极化性: 50.46345 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.51
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4