2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-4-(1H-pyrrol-1-yl)phenol

• ChemBase编号: 511057
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(C(=O)N2CC3(N(CCC2)C)CCN(CC3)C)cc(n2cccc2)ccc1O
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1cc(ccc1O)n1cccc1
• InChI: InChI=1S/C22H30N4O2/c1-23-14-8-22(9-15-23)17-26(13-5-10-24(22)2)21(28)19-16-18(6-7-20(19)27)25-11-3-4-12-25/h3-4,6-7,11-12,16,27H,5,8-10,13-15,17H2,1-2H3
• InChIKey: RGFWZHLBEXPEAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-4-(1H-pyrrol-1-yl)phenol
• IUPAC传统名: 2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-4-(pyrrol-1-yl)phenol
• 别名: 2-[(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)carbonyl]-4-(1H-pyrrol-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.526281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0850542
• LogD (pH = 7.4): 0.5752986
• Log P: 1.8529387
• 摩尔折射率: 122.9193 cm^3
• 极化性: 43.60225 Å^3
• 极化表面积: 51.95 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.58
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 2