1-methyl-2-oxo-8-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 858671
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1cnccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cccnc1)C
• InChI: InChI=1S/C16H21N3O3/c1-18-14(20)9-13(15(21)22)16(18)4-7-19(8-5-16)11-12-3-2-6-17-10-12/h2-3,6,10,13H,4-5,7-9,11H2,1H3,(H,21,22)
• InChIKey: HEYJKCBSSFMMAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-8-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-2-oxo-8-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-2-oxo-8-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7754247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2466805
• LogD (pH = 7.4): -3.3015583
• Log P: -3.2438874
• 摩尔折射率: 81.0369 cm^3
• 极化性: 31.499998 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -1.28
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3