2-chloro-4-{3,9-diazaspiro[5.6]dodecan-9-ylmethyl}phenol

• ChemBase编号: 425341
• 分子式: C17H25ClN2O
• 平均质量: 308.8462
• 单一同位素质量: 308.16554111
• SMILES: N1(Cc2cc(c(cc2)O)Cl)CCC2(CCC1)CCNCC2
• Canonical SMILES: Clc1cc(ccc1O)CN1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C17H25ClN2O/c18-15-12-14(2-3-16(15)21)13-20-10-1-4-17(7-11-20)5-8-19-9-6-17/h2-3,12,19,21H,1,4-11,13H2
• InChIKey: XGFYTTHSVOMOMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{3,9-diazaspiro[5.6]dodecan-9-ylmethyl}phenol
• IUPAC传统名: 2-chloro-4-{3,9-diazaspiro[5.6]dodecan-9-ylmethyl}phenol
• 别名: 2-chloro-4-(3,9-diazaspiro[5.6]dodec-9-ylmethyl)phenol

理论计算性质

JChem

• Acid pKa: 7.7861795
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.018619
• LogD (pH = 7.4): 0.04904231
• Log P: 1.707832
• 摩尔折射率: 88.3833 cm^3
• 极化性: 34.66338 Å^3
• 极化表面积: 35.5 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: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -2.22
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 2