9-ethyl-1-methyl-4-(1H-pyrrole-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 535175
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)c2[nH]ccc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C17H26N4O2/c1-3-20-10-8-17(7-6-15(20)22)13-21(12-11-19(17)2)16(23)14-5-4-9-18-14/h4-5,9,18H,3,6-8,10-13H2,1-2H3
• InChIKey: MKGRIBYIJIWQEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-(1H-pyrrole-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-(1H-pyrrole-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-(1H-pyrrol-2-ylcarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.756313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1146736
• LogD (pH = 7.4): -0.43360454
• Log P: -0.008911641
• 摩尔折射率: 89.9756 cm^3
• 极化性: 34.260204 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.32
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 2