2-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 512726
• 分子式: C17H25N3O4S2
• 平均质量: 399.5281
• 单一同位素质量: 399.1286483
• SMILES: c1(S(=O)(=O)N2CC3(CC2)CCN(CC3)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C17H25N3O4S2/c1-19-7-3-17(4-8-19)5-9-20(11-17)26(23,24)16-14(15(21)22)12-2-6-18-10-13(12)25-16/h18H,2-11H2,1H3,(H,21,22)
• InChIKey: FZDQCHYLXFGAFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{8-methyl-2,8-diazaspiro[4.5]decan-2-ylsulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-[(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8389661
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.2365994
• LogD (pH = 7.4): -2.5088623
• Log P: -2.188477
• 摩尔折射率: 100.8085 cm^3
• 极化性: 39.608315 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.65
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2