4-({2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)benzamide

• ChemBase编号: 760025
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1(CC(CC2(C1)CCN(Cc1ccc(C(=O)N)cc1)CC2)c1ccccc1)C
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)Cc1ccc(cc1)C(=O)N)c1ccccc1
• InChI: InChI=1S/C24H31N3O/c1-26-17-22(20-5-3-2-4-6-20)15-24(18-26)11-13-27(14-12-24)16-19-7-9-21(10-8-19)23(25)28/h2-10,22H,11-18H2,1H3,(H2,25,28)
• InChIKey: PCHDNJIYHJBNKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)benzamide
• IUPAC传统名: 4-({2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)benzamide
• 别名: 4-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.487344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9324346
• LogD (pH = 7.4): 0.014082349
• Log P: 3.1005032
• 摩尔折射率: 115.7823 cm^3
• 极化性: 44.557335 Å^3
• 极化表面积: 49.57 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: 3.11
• LOG S: -4.61
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 4