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

• ChemBase编号: 381851
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC(C(=O)O)(CC2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(CC1CC1)C(=O)O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H25N3O4/c1-12-8-13(2)21(17(25)19-12)10-15(22)20-7-3-6-18(11-20,16(23)24)9-14-4-5-14/h8,14H,3-7,9-11H2,1-2H3,(H,23,24)
• InChIKey: KGWHLMINMFYVIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2190595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6493921
• LogD (pH = 7.4): -2.3691254
• Log P: 0.6512732
• 摩尔折射率: 92.6486 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: 0.88
• LOG S: -2.48
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5