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

• ChemBase编号: 594535
• 分子式: C26H30N4O5
• 平均质量: 478.5402
• 单一同位素质量: 478.22162008
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C(=O)OC)cc1)CCc1ccccc1)CC(=O)N
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)CC(=O)N
• InChI: InChI=1S/C26H30N4O5/c1-35-23(32)21-9-7-20(8-10-21)17-28-15-12-26(13-16-28)24(33)29(18-22(27)31)25(34)30(26)14-11-19-5-3-2-4-6-19/h2-10H,11-18H2,1H3,(H2,27,31)
• InChIKey: ZOZJTMYZNKOEBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(carbamoylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[3-(carbamoylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate
• 别名: methyl 4-{[3-(2-amino-2-oxoethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 15.745413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1133518
• LogD (pH = 7.4): 0.6533062
• Log P: 1.6642101
• 摩尔折射率: 130.2427 cm^3
• 极化性: 50.157494 Å^3
• 极化表面积: 113.25 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: 1
• Log P: 2.22
• LOG S: -3.49
• 极化表面积: 113.25 Å^2
• 可自由旋转的化学键: 8