methyl N-{[(2S,4S)-4-fluoro-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl]methyl}carbamate

• ChemBase编号: 605277
• 分子式: C16H19FN6O3
• 平均质量: 362.3588632
• 单一同位素质量: 362.15026672
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)[C@@H](C[C@@H](C1)F)CNC(=O)OC
• Canonical SMILES: COC(=O)NC[C@@H]1C[C@@H](CN1C(=O)c1ccc(cc1)Cn1cnnn1)F
• InChI: InChI=1S/C16H19FN6O3/c1-26-16(25)18-7-14-6-13(17)9-23(14)15(24)12-4-2-11(3-5-12)8-22-10-19-20-21-22/h2-5,10,13-14H,6-9H2,1H3,(H,18,25)/t13-,14-/m0/s1
• InChIKey: FJWQSBUDMFUKCW-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{[(2S,4S)-4-fluoro-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl]methyl}carbamate
• IUPAC传统名: methyl N-{[(2S,4S)-4-fluoro-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl]methyl}carbamate
• 别名: methyl ({(2S,4S)-4-fluoro-1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl}methyl)carbamate

理论计算性质

JChem

• Acid pKa: 14.144217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22528967
• LogD (pH = 7.4): 0.2252898
• Log P: 0.22528988
• 摩尔折射率: 102.8732 cm^3
• 极化性: 33.541656 Å^3
• 极化表面积: 102.24 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: 6
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.66
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6