4-({2-[(3-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)benzonitrile

• ChemBase编号: 415599
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1ccc(C#N)cc1)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C24H27N3O2/c1-29-22-4-2-3-21(13-22)17-27-18-24(14-23(27)28)9-11-26(12-10-24)16-20-7-5-19(15-25)6-8-20/h2-8,13H,9-12,14,16-18H2,1H3
• InChIKey: BPOHRTNDQCZVJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[(3-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)benzonitrile
• IUPAC传统名: 4-({2-[(3-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)benzonitrile
• 别名: 4-{[2-(3-methoxybenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.074991874
• LogD (pH = 7.4): 1.680722
• Log P: 2.7775154
• 摩尔折射率: 113.9592 cm^3
• 极化性: 43.961403 Å^3
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.64
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 5