4-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-2-carboxylic acid

• ChemBase编号: 820741
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(C(=O)O)ncc1)CCC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)c1ccnc(c1)C(=O)O
• InChI: InChI=1S/C19H25N3O3/c23-17-4-7-19(13-22(17)11-14-2-3-14)6-1-9-21(12-19)15-5-8-20-16(10-15)18(24)25/h5,8,10,14H,1-4,6-7,9,11-13H2,(H,24,25)
• InChIKey: JEHXUALCZUFSEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 4-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-2-carboxylic acid
• 别名: 4-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.1926193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.04813065
• LogD (pH = 7.4): 0.03190074
• Log P: 0.04757809
• 摩尔折射率: 94.164 cm^3
• 极化性: 35.888924 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.83
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4