8-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 489008
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1n(cc(c1)C(=O)C)C)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)Cc1cc(cn1C)C(=O)C)C
• InChI: InChI=1S/C20H31N3O3/c1-15(2)5-8-23-14-20(26-19(23)25)6-9-22(10-7-20)13-18-11-17(16(3)24)12-21(18)4/h11-12,15H,5-10,13-14H2,1-4H3
• InChIKey: BAGAQPQQBUANAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 15.896891
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.333829
• LogD (pH = 7.4): 1.7581133
• Log P: 1.9320049
• 摩尔折射率: 102.2252 cm^3
• 极化性: 39.44937 Å^3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.85
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6