7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 541675
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C16H21N3O4/c1-9-12(10(2)18-13(9)11(3)20)14(21)19-6-4-5-16(8-19)7-17-15(22)23-16/h18H,4-8H2,1-3H3,(H,17,22)
• InChIKey: KLYAAVAEPQVOJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.279045
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.40071574
• LogD (pH = 7.4): 0.40071088
• Log P: 0.40071595
• 摩尔折射率: 84.3088 cm^3
• 极化性: 31.56856 Å^3
• 极化表面积: 91.5 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: 2
• Log P: 0.43
• LOG S: -1.9
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 2