8-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 413638
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1n(cc(c1)C(=O)C)C)CC2
• Canonical SMILES: CC(=O)c1cc(n(c1)C)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C18H25N3O4/c1-12(22)13-8-14(19(2)10-13)11-21-6-4-18(5-7-21)15(17(24)25)9-16(23)20(18)3/h8,10,15H,4-7,9,11H2,1-3H3,(H,24,25)
• InChIKey: HIXSJVUGUGOQOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7281485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1880682
• LogD (pH = 7.4): -3.4714415
• Log P: -3.1968753
• 摩尔折射率: 93.1296 cm^3
• 极化性: 35.630642 Å^3
• 极化表面积: 82.85 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: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.84
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 4