(3R,4R)-3-cyclopropyl-4-methyl-1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidin-3-ol

• ChemBase编号: 535568
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: N1(C(=O)c2ccc(c3nn(nn3)C)cc2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C17H21N5O2/c1-11-9-22(10-17(11,24)14-7-8-14)16(23)13-5-3-12(4-6-13)15-18-20-21(2)19-15/h3-6,11,14,24H,7-10H2,1-2H3/t11-,17+/m1/s1
• InChIKey: FPFGSHAZIPBMBF-DIFFPNOSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.933807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7454832
• LogD (pH = 7.4): 1.7454832
• Log P: 1.7454833
• 摩尔折射率: 112.6149 cm^3
• 极化性: 34.168766 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.17
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3