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

• ChemBase编号: 372078
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(N2CCCC2)cc1)CC)CC(=O)N
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)N1CCCC1)CC(=O)N
• InChI: InChI=1S/C22H31N5O3/c1-2-27-21(30)26(16-19(23)28)20(29)22(27)9-13-24(14-10-22)15-17-5-7-18(8-6-17)25-11-3-4-12-25/h5-8H,2-4,9-16H2,1H3,(H2,23,28)
• InChIKey: WPWQHEVTQOZFMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.823059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5963778
• LogD (pH = 7.4): -0.8983068
• Log P: 0.518248
• 摩尔折射率: 115.568 cm^3
• 极化性: 43.916576 Å^3
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.71
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 5