1-(2,3-dihydro-1H-indene-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase编号: 267480
• 分子式: C15H17NO4
• 平均质量: 275.29978
• 单一同位素质量: 275.11575803
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)C(C(=O)O)CC(C1)O
• Canonical SMILES: OC1CN(C(C1)C(=O)O)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C15H17NO4/c17-12-7-13(15(19)20)16(8-12)14(18)11-5-4-9-2-1-3-10(9)6-11/h4-6,12-13,17H,1-3,7-8H2,(H,19,20)
• InChIKey: UIOOTHCMLZKHPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indene-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-(2,3-dihydro-1H-indene-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• 别名: 1-[(2,3-dihydro-1H-inden-5-yl)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid

登记号

• MDL号: MFCD09940678
• PubChem SID: 164323390
• PubChem CID: 24701581

理论计算性质

• Acid pKa: 3.7089572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5632214
• LogD (pH = 7.4): -2.0748925
• Log P: 1.2269633
• 摩尔折射率: 72.4998 cm^3
• 极化性: 27.46939 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.115

产品相关信息

• 纯度: 95%