methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

• ChemBase编号: 817015
• 分子式: C24H34N4O5
• 平均质量: 458.55056
• 单一同位素质量: 458.25292021
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(N2CCCC2)cc1)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)N1CCCC1)CC(=O)OC
• InChI: InChI=1S/C24H34N4O5/c1-32-16-15-28-23(31)27(18-21(29)33-2)22(30)24(28)9-13-25(14-10-24)17-19-5-7-20(8-6-19)26-11-3-4-12-26/h5-8H,3-4,9-18H2,1-2H3
• InChIKey: FXQVSLODXKVTDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl {1-(2-methoxyethyl)-2,4-dioxo-8-[4-(1-pyrrolidinyl)benzyl]-1,3,8-triazaspiro[4.5]dec-3-yl}acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.047324
• LogD (pH = 7.4): -0.34925246
• Log P: 1.0673013
• 摩尔折射率: 124.8098 cm^3
• 极化性: 47.871838 Å^3
• 极化表面积: 82.63 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: 2.35
• LOG S: -3.0
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 7