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

• ChemBase编号: 664011
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C(=O)OC)cc1)CC(C)C)Cc1ncccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C26H32N4O4/c1-19(2)16-30-25(33)29(18-22-6-4-5-13-27-22)24(32)26(30)11-14-28(15-12-26)17-20-7-9-21(10-8-20)23(31)34-3/h4-10,13,19H,11-12,14-18H2,1-3H3
• InChIKey: DSYPKHZQPFCGSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[1-(2-methylpropyl)-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-(2-methylpropyl)-2,4-dioxo-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate
• 别名: methyl 4-{[1-isobutyl-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): 0.017964609
• LogD (pH = 7.4): 1.8014872
• Log P: 2.8126109
• 摩尔折射率: 128.646 cm^3
• 极化性: 49.872242 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.04
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 6