4-({7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}methyl)benzoic acid

• ChemBase编号: 476481
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C12(N(CCCN(C1)C)C)CCN(CC2)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: CN1CCCN(C2(C1)CCN(CC2)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C19H29N3O2/c1-20-10-3-11-21(2)19(15-20)8-12-22(13-9-19)14-16-4-6-17(7-5-16)18(23)24/h4-7H,3,8-15H2,1-2H3,(H,23,24)
• InChIKey: GKYPDHMIFULPQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-({7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}methyl)benzoic acid
• 别名: 4-[(7,11-dimethyl-3,7,11-triazaspiro[5.6]dodec-3-yl)methyl]benzoic acid

理论计算性质

JChem

• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.9811072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2203746
• LogD (pH = 7.4): -2.2951589
• Log P: -1.4433913
• 摩尔折射率: 98.1131 cm^3
• 极化性: 37.87035 Å^3

Provided by Chembridge

• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.54