methyl 6-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyrazine-2-carboxylate

• ChemBase编号: 457802
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1c(C(=O)OC)cncc1N1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: COC(=O)c1cncc(n1)N1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-25-15-18(17-6-4-3-5-7-17)12-22(16-25)8-10-26(11-9-22)20-14-23-13-19(24-20)21(27)28-2/h3-7,13-14,18H,8-12,15-16H2,1-2H3
• InChIKey: OCSJUWYEYRKOTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyrazine-2-carboxylate
• IUPAC传统名: methyl 6-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyrazine-2-carboxylate
• 别名: methyl 6-(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-2-pyrazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6267497
• LogD (pH = 7.4): 0.63763344
• Log P: 2.76495
• 摩尔折射率: 110.2428 cm^3
• 极化性: 42.10648 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.69
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4