3-ethyl-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidine-3-carboxylic acid

• ChemBase编号: 818130
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: C(=O)(N1CC(C(=O)O)(CCC1)CC)C1(N2CCCC2)CCCC1
• Canonical SMILES: CCC1(CCCN(C1)C(=O)C1(CCCC1)N1CCCC1)C(=O)O
• InChI: InChI=1S/C18H30N2O3/c1-2-17(16(22)23)8-7-11-19(14-17)15(21)18(9-3-4-10-18)20-12-5-6-13-20/h2-14H2,1H3,(H,22,23)
• InChIKey: FBMOIAVMKRPNDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-{[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• LogD (pH = 5.5): -0.22276424
• LogD (pH = 7.4): -0.2087717
• Log P: -0.20313422
• 摩尔折射率: 89.0122 cm^3
• 极化性: 34.953934 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.3467603
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.49
• LOG S: -3.68
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1