(1R,3S)-3-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)carbamoyl)cyclopentane-1-carboxylic acid

• ChemBase编号: 401585
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: n1c(cc([nH]1)COC)CN(C(=O)[C@@H]1C[C@H](C(=O)O)CC1)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)[C@H]1CC[C@H](C1)C(=O)O)C
• InChI: InChI=1S/C14H21N3O4/c1-17(7-11-6-12(8-21-2)16-15-11)13(18)9-3-4-10(5-9)14(19)20/h6,9-10H,3-5,7-8H2,1-2H3,(H,15,16)(H,19,20)/t9-,10+/m0/s1
• InChIKey: MTIUIGFWYJUPHG-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)carbamoyl)cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)carbamoyl)cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-{[{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino]carbonyl}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9431407
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3521215
• LogD (pH = 7.4): -2.9775746
• Log P: 0.21464872
• 摩尔折射率: 76.3228 cm^3
• 极化性: 29.165297 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.95
• LOG S: -1.85
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 6