3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 500997
• 分子式: C14H18N2O4
• 平均质量: 278.30372
• 单一同位素质量: 278.12665707
• SMILES: C1(C(=O)O)(CN(Cc2cc3c(OCCO3)cc2)CC1)N
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C14H18N2O4/c15-14(13(17)18)3-4-16(9-14)8-10-1-2-11-12(7-10)20-6-5-19-11/h1-2,7H,3-6,8-9,15H2,(H,17,18)
• InChIKey: NKGFNTFQZBTKAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.93744755
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1307397
• LogD (pH = 7.4): -2.053344
• Log P: -2.0501137
• 摩尔折射率: 72.1989 cm^3
• 极化性: 28.549639 Å^3
• 极化表面积: 85.02 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: 6
• 质子供体: 2
• Log P: 0.48
• LOG S: -3.71
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 3