(3S,4S)-4-(morpholin-4-yl)-1-[1-(4-phenylphenyl)-1H-1,2,3,4-tetrazol-5-yl]pyrrolidin-3-ol

• ChemBase编号: 593403
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(n(nnn1)c1ccc(cc1)c1ccccc1)N1C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)c1nnnn1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H24N6O2/c28-20-15-26(14-19(20)25-10-12-29-13-11-25)21-22-23-24-27(21)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-9,19-20,28H,10-15H2/t19-,20-/m0/s1
• InChIKey: RTSHRYYIRRLAKL-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(morpholin-4-yl)-1-[1-(4-phenylphenyl)-1H-1,2,3,4-tetrazol-5-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(morpholin-4-yl)-1-[1-(4-phenylphenyl)-1,2,3,4-tetrazol-5-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[1-(4-biphenylyl)-1H-tetrazol-5-yl]-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165368
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7446219
• LogD (pH = 7.4): 2.482709
• Log P: 2.5082407
• 摩尔折射率: 112.7883 cm^3
• 极化性: 43.84544 Å^3
• 极化表面积: 79.54 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: 1
• Log P: 0.99
• LOG S: -1.9
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4