1-(1-methyl-1H-pyrrol-2-yl)-2-{4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl}ethane-1,2-dione

• ChemBase编号: 629319
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: C(=O)(C(=O)N1CCC2(OCC(=O)N(C2)C)CC1)c1n(ccc1)C
• Canonical SMILES: O=C1COC2(CN1C)CCN(CC2)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C16H21N3O4/c1-17-7-3-4-12(17)14(21)15(22)19-8-5-16(6-9-19)11-18(2)13(20)10-23-16/h3-4,7H,5-6,8-11H2,1-2H3
• InChIKey: BHQNFUYCQMZJIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrol-2-yl)-2-{4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl}ethane-1,2-dione
• IUPAC传统名: 1-{4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl}-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 4-methyl-9-[(1-methyl-1H-pyrrol-2-yl)(oxo)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 19.799921
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.81371903
• LogD (pH = 7.4): -0.81371903
• Log P: -0.81371903
• 摩尔折射率: 83.5006 cm^3
• 极化性: 31.838842 Å^3
• 极化表面积: 71.85 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: 4
• 质子供体: 0
• Log P: -1.31
• LOG S: -1.72
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 2