7-(cyclohexylmethyl)-2-[(3-hydroxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 677044
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(C1)CCCN(C2=O)CC1CCCCC1
• InChI: InChI=1S/C22H32N2O2/c25-20-9-4-8-19(14-20)15-23-13-11-22(17-23)10-5-12-24(21(22)26)16-18-6-2-1-3-7-18/h4,8-9,14,18,25H,1-3,5-7,10-13,15-17H2
• InChIKey: FOFRROMTYVTCIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-[(3-hydroxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-[(3-hydroxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-2-(3-hydroxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.667618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4123653
• LogD (pH = 7.4): 1.9298937
• Log P: 3.1353786
• 摩尔折射率: 104.9395 cm^3
• 极化性: 40.946354 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.84
• LOG S: -3.71
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4