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

• ChemBase编号: 370742
• 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)Cc1ccncc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccncc1)C
• InChI: InChI=1S/C16H21N3O3/c1-18-14(20)10-13(15(21)22)16(18)4-8-19(9-5-16)11-12-2-6-17-7-3-12/h2-3,6-7,13H,4-5,8-11H2,1H3,(H,21,22)
• InChIKey: WXCMWAFRISTNGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9393556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2509964
• LogD (pH = 7.4): -3.2917352
• Log P: -3.2455866
• 摩尔折射率: 81.0369 cm^3
• 极化性: 31.49975 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