3-amino-1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 817129
• 分子式: C14H27N3O3
• 平均质量: 285.38248
• 单一同位素质量: 285.20524174
• SMILES: C1(C(=O)O)(CN(CC(CN2CCOCC2)(C)C)CC1)N
• Canonical SMILES: OC(=O)C1(N)CCN(C1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C14H27N3O3/c1-13(2,9-16-5-7-20-8-6-16)10-17-4-3-14(15,11-17)12(18)19/h3-11,15H2,1-2H3,(H,18,19)
• InChIKey: GJNDKKYGKUOMEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-(2,2-dimethyl-3-morpholin-4-ylpropyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.740748
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.3029475
• LogD (pH = 7.4): -2.8614323
• Log P: -2.7425954
• 摩尔折射率: 77.3472 cm^3
• 极化性: 30.854532 Å^3
• 极化表面积: 79.03 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: 6
• 质子供体: 2
• Log P: -0.33
• LOG S: -3.07
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 5