(3S,5R)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 499224
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(c(n(nc1C)CC)C)CN1C[C@H](C(=O)N2CCCC2)C[C@H](C(=O)O)C1
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@H](C[C@H](C1)C(=O)N1CCCC1)C(=O)O)C
• InChI: InChI=1S/C19H30N4O3/c1-4-23-14(3)17(13(2)20-23)12-21-10-15(9-16(11-21)19(25)26)18(24)22-7-5-6-8-22/h15-16H,4-12H2,1-3H3,(H,25,26)/t15-,16+/m1/s1
• InChIKey: XSFNXBKJRNFEKF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4602478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0484629
• LogD (pH = 7.4): -2.052383
• Log P: -2.046357
• 摩尔折射率: 111.4643 cm^3
• 极化性: 38.179417 Å^3
• 极化表面积: 78.67 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: 1.08
• LOG S: -2.77
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5