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

• ChemBase编号: 339109
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(NC(=O)C)cc1)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)NC(=O)C)CCCc1cccnc1
• InChI: InChI=1S/C27H35N5O4/c1-21(33)29-24-9-7-23(8-10-24)20-30-15-11-27(12-16-30)25(34)31(26(35)32(27)17-18-36-2)14-4-6-22-5-3-13-28-19-22/h3,5,7-10,13,19H,4,6,11-12,14-18,20H2,1-2H3,(H,29,33)
• InChIKey: DSIPKBQHTFJFQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[1-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6123496
• LogD (pH = 7.4): 0.2176577
• Log P: 1.4073235
• 摩尔折射率: 138.6612 cm^3
• 极化性: 52.87217 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -4.55
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 9