1-[2-fluoro-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 757847
• 分子式: C16H22FN7O2
• 平均质量: 363.3899832
• 单一同位素质量: 363.1819012
• SMILES: n1(nnnc1)c1cc(NC(=O)N[C@H]2CN(C[C@@H]2OC)C(C)C)c(cc1)F
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1cc(ccc1F)n1cnnn1)C(C)C
• InChI: InChI=1S/C16H22FN7O2/c1-10(2)23-7-14(15(8-23)26-3)20-16(25)19-13-6-11(4-5-12(13)17)24-9-18-21-22-24/h4-6,9-10,14-15H,7-8H2,1-3H3,(H2,19,20,25)/t14-,15-/m0/s1
• InChIKey: MZVCLRKURIOZJV-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-fluoro-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[2-fluoro-5-(1,2,3,4-tetrazol-1-yl)phenyl]-3-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]urea
• 别名: N-[2-fluoro-5-(1H-tetrazol-1-yl)phenyl]-N'-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 11.381299
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6372226
• LogD (pH = 7.4): 0.13662282
• Log P: 0.97427416
• 摩尔折射率: 97.2471 cm^3
• 极化性: 35.80243 Å^3
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.34
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5