6-[(3-chloro-4-hydroxyphenyl)methyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 773573
• 分子式: C23H31ClN2O2
• 平均质量: 402.95744
• 单一同位素质量: 402.20740592
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(Cc1cc(c(cc1)O)Cl)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(c(c1)Cl)O)NCCC1=CCCCC1
• InChI: InChI=1S/C23H31ClN2O2/c24-20-14-18(6-7-21(20)27)16-26-12-9-23(10-13-26)15-19(23)22(28)25-11-8-17-4-2-1-3-5-17/h4,6-7,14,19,27H,1-3,5,8-13,15-16H2,(H,25,28)
• InChIKey: TUVRKXWWRRMVLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-chloro-4-hydroxyphenyl)methyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(3-chloro-4-hydroxyphenyl)methyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(3-chloro-4-hydroxybenzyl)-N-[2-(1-cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 7.2780232
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.711826
• LogD (pH = 7.4): 3.2076662
• Log P: 3.2752132
• 摩尔折射率: 114.9817 cm^3
• 极化性: 44.42479 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.79
• LOG S: -4.69
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6