3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 760612
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: n1(nnnc1)c1ccc(NC(=O)N[C@@H]2[C@@H](N3CCCC3)COC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1cnnn1)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C16H21N7O2/c24-16(19-14-9-25-10-15(14)22-7-1-2-8-22)18-12-3-5-13(6-4-12)23-11-17-20-21-23/h3-6,11,14-15H,1-2,7-10H2,(H2,18,19,24)/t14-,15-/m0/s1
• InChIKey: KZUPZZBQKOIOOE-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1-[4-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]-N'-[4-(1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.49184
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0126636
• LogD (pH = 7.4): -0.24744901
• Log P: 0.46398672
• 摩尔折射率: 95.4043 cm^3
• 极化性: 35.35766 Å^3
• 极化表面积: 97.2 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: 6
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.75
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 4