1-methyl-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperazine-2-carboxylic acid

• ChemBase编号: 745401
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: N1(C(=O)C2(N3CCCC3)CCCC2)CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C16H27N3O3/c1-17-10-11-18(12-13(17)14(20)21)15(22)16(6-2-3-7-16)19-8-4-5-9-19/h13H,2-12H2,1H3,(H,20,21)
• InChIKey: UTBAOCRGXFPNKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[(1-pyrrolidin-1-ylcyclopentyl)carbonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3927782
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1752777
• LogD (pH = 7.4): -1.9048406
• Log P: -1.9070646
• 摩尔折射率: 83.5623 cm^3
• 极化性: 32.810543 Å^3
• 极化表面积: 64.09 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: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -4.36
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3