1-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]cyclopentane-1-carboxylic acid

• ChemBase编号: 643926
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: C1(NC(=O)CC2c3c(CC2)cccc3)(C(=O)O)CCCC1
• Canonical SMILES: O=C(NC1(CCCC1)C(=O)O)CC1CCc2c1cccc2
• InChI: InChI=1S/C17H21NO3/c19-15(18-17(16(20)21)9-3-4-10-17)11-13-8-7-12-5-1-2-6-14(12)13/h1-2,5-6,13H,3-4,7-11H2,(H,18,19)(H,20,21)
• InChIKey: LGSRVGYLAQKTPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]cyclopentane-1-carboxylic acid
• 别名: 1-[(2,3-dihydro-1H-inden-1-ylacetyl)amino]cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0259957
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3852966
• LogD (pH = 7.4): -0.27413052
• Log P: 2.8698432
• 摩尔折射率: 79.0107 cm^3
• 极化性: 30.774376 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.23
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4