3-(cyclopropylmethyl)-1-(pyrrolidine-1-sulfonyl)piperidine-3-carboxylic acid

• ChemBase编号: 733454
• 分子式: C14H24N2O4S
• 平均质量: 316.41636
• 单一同位素质量: 316.14567826
• SMILES: S(=O)(=O)(N1CC(C(=O)O)(CC2CC2)CCC1)N1CCCC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)S(=O)(=O)N1CCCC1)CC1CC1
• InChI: InChI=1S/C14H24N2O4S/c17-13(18)14(10-12-4-5-12)6-3-9-16(11-14)21(19,20)15-7-1-2-8-15/h12H,1-11H2,(H,17,18)
• InChIKey: WZGQPDBVCTZJLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(pyrrolidine-1-sulfonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(pyrrolidine-1-sulfonyl)piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-(1-pyrrolidinylsulfonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1226897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58548146
• LogD (pH = 7.4): -2.277901
• Log P: 0.8066608
• 摩尔折射率: 78.6467 cm^3
• 极化性: 31.75892 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.63
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3