N-[4-({1-ethyl-2,4-dioxo-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)phenyl]acetamide

• ChemBase编号: 699705
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(NC(=O)C)cc1)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)NC(=O)C)CCCc1cccnc1
• InChI: InChI=1S/C26H33N5O3/c1-3-31-25(34)30(15-5-7-21-6-4-14-27-18-21)24(33)26(31)12-16-29(17-13-26)19-22-8-10-23(11-9-22)28-20(2)32/h4,6,8-11,14,18H,3,5,7,12-13,15-17,19H2,1-2H3,(H,28,32)
• InChIKey: JSIKOFAQGOMQQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({1-ethyl-2,4-dioxo-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({1-ethyl-2,4-dioxo-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)phenyl]acetamide
• 别名: N-[4-({1-ethyl-2,4-dioxo-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]dec-8-yl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.208567
• LogD (pH = 7.4): 0.62144005
• Log P: 1.8111069
• 摩尔折射率: 132.3663 cm^3
• 极化性: 50.329002 Å^3
• 极化表面积: 85.85 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -4.89
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 7