8-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 602353
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C18H25N3O4/c1-11-14(12(2)19-15(11)13(3)22)16(23)21-8-5-6-18(7-9-21)10-20(4)17(24)25-18/h19H,5-10H2,1-4H3
• InChIKey: UGVBJCDESRNLKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.4712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.68435156
• LogD (pH = 7.4): 0.6843485
• Log P: 0.68435174
• 摩尔折射率: 94.0709 cm^3
• 极化性: 35.226715 Å^3
• 极化表面积: 82.71 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: 1
• Log P: 0.63
• LOG S: -2.27
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 2