9-(2-methoxyethyl)-1-methyl-4-(1H-pyrrole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 380787
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)c2c[nH]cc2)CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1cc[nH]c1
• InChI: InChI=1S/C18H28N4O3/c1-20-9-10-22(17(24)15-4-7-19-13-15)14-18(20)5-3-16(23)21(8-6-18)11-12-25-2/h4,7,13,19H,3,5-6,8-12,14H2,1-2H3
• InChIKey: WWWMFFDVSCMTSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-(1H-pyrrole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-(1H-pyrrole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-(1H-pyrrol-3-ylcarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.702432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4871886
• LogD (pH = 7.4): -0.7900542
• Log P: -0.33269623
• 摩尔折射率: 96.393 cm^3
• 极化性: 36.80951 Å^3
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.41
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 4