6-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 337464
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: C1(C2(C1)CCN(Cc1cn(nc1)c1c(OC)cccc1)CC2)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCC2(CC1)CC2C(=O)N(CCOc1ccc(cc1)C)C
• InChI: InChI=1S/C29H36N4O3/c1-22-8-10-24(11-9-22)36-17-16-31(2)28(34)25-18-29(25)12-14-32(15-13-29)20-23-19-30-33(21-23)26-6-4-5-7-27(26)35-3/h4-11,19,21,25H,12-18,20H2,1-3H3
• InChIKey: AOKVCPTYAZOFFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.308745
• LogD (pH = 7.4): 3.0787218
• Log P: 3.8371212
• 摩尔折射率: 142.238 cm^3
• 极化性: 55.341793 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.51
• LOG S: -4.16
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8