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

• ChemBase编号: 615918
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C(=O)OC)cc1)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)C(=O)OC)Cc1ccccn1
• InChI: InChI=1S/C24H28N4O4/c1-3-28-23(31)27(17-20-6-4-5-13-25-20)22(30)24(28)11-14-26(15-12-24)16-18-7-9-19(10-8-18)21(29)32-2/h4-10,13H,3,11-12,14-17H2,1-2H3
• InChIKey: RNWLXLOUQWGQJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[1-ethyl-2,4-dioxo-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[1-ethyl-2,4-dioxo-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate
• 别名: methyl 4-{[1-ethyl-2,4-dioxo-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8695308
• LogD (pH = 7.4): 0.9139918
• Log P: 1.9251156
• 摩尔折射率: 119.6504 cm^3
• 极化性: 46.195736 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.71
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 5