methyl 2-{8-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate

• ChemBase编号: 461899
• 分子式: C23H29N5O4
• 平均质量: 439.50746
• 单一同位素质量: 439.22195443
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cnn(c1)C)CCc1ccccc1
• InChI: InChI=1S/C23H29N5O4/c1-25-15-19(14-24-25)16-26-12-9-23(10-13-26)21(30)27(17-20(29)32-2)22(31)28(23)11-8-18-6-4-3-5-7-18/h3-7,14-15H,8-13,16-17H2,1-2H3
• InChIKey: VDOYJEMDGSIZJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{8-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• IUPAC传统名: methyl 2-{8-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• 别名: methyl [8-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetate

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.4817212
• LogD (pH = 7.4): 0.28786343
• Log P: 1.0414298
• 摩尔折射率: 130.0677 cm^3
• 极化性: 45.716335 Å^3
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 1.49
• LOG S: -3.38
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7