2-{7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-4-methylphenol

• ChemBase编号: 822505
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: C(=O)(c1c(ccc(c1)C)O)N1CC2(CN(Cc3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1cc(C)ccc1O
• InChI: InChI=1S/C24H30N2O3/c1-18-7-8-22(27)21(13-18)23(28)26-12-10-24(17-26)9-4-11-25(16-24)15-19-5-3-6-20(14-19)29-2/h3,5-8,13-14,27H,4,9-12,15-17H2,1-2H3
• InChIKey: UDTCUSDIUULXNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-4-methylphenol
• IUPAC传统名: 2-{7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-4-methylphenol
• 别名: 2-{[7-(3-methoxybenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-4-methylphenol

理论计算性质

JChem

• Acid pKa: 8.821468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3695469
• LogD (pH = 7.4): 3.091555
• Log P: 3.5533023
• 摩尔折射率: 115.8093 cm^3
• 极化性: 44.282013 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.73
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3