3-({9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}sulfonyl)benzoic acid

• ChemBase编号: 377283
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(N1CCC2(CC1)CCN(CCC2)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)S(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H26N2O4S/c1-19-10-3-6-18(7-11-19)8-12-20(13-9-18)25(23,24)16-5-2-4-15(14-16)17(21)22/h2,4-5,14H,3,6-13H2,1H3,(H,21,22)
• InChIKey: OIULSSPQHYZNBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}sulfonyl)benzoic acid
• IUPAC传统名: 3-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-ylsulfonyl}benzoic acid
• 别名: 3-[(9-methyl-3,9-diazaspiro[5.6]dodec-3-yl)sulfonyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.744447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.92772573
• LogD (pH = 7.4): -0.9222002
• Log P: -0.9219171
• 摩尔折射率: 97.5571 cm^3
• 极化性: 38.277737 Å^3
• 极化表面积: 77.92 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: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.44
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2