3-(cyclopropylmethyl)-1-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]piperidine-3-carboxylic acid

• ChemBase编号: 782907
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CC(C(=O)O)(CC2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(CC1CC1)C(=O)O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C18H25N3O4/c1-12-8-15(22)21(19-13(12)2)10-16(23)20-7-3-6-18(11-20,17(24)25)9-14-4-5-14/h8,14H,3-7,9-11H2,1-2H3,(H,24,25)
• InChIKey: RDLVIFDYOZHCAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-[(3,4-dimethyl-6-oxo-1(6H)-pyridazinyl)acetyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.075455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.499003
• LogD (pH = 7.4): -2.1760213
• Log P: 0.9381847
• 摩尔折射率: 92.0687 cm^3
• 极化性: 35.18019 Å^3
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.34
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5