(3R,4R)-3-cyclobutyl-4-methyl-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]pyrrolidin-3-ol

• ChemBase编号: 637323
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C18H23N5O2/c1-13-9-22(11-18(13,25)16-3-2-4-16)17(24)15-7-5-14(6-8-15)10-23-12-19-20-21-23/h5-8,12-13,16,25H,2-4,9-11H2,1H3/t13-,18+/m1/s1
• InChIKey: HDSWHEBMAUSGNQ-ACJLOTCBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.261515
• LogD (pH = 7.4): 1.2615151
• Log P: 1.2615153
• 摩尔折射率: 106.7269 cm^3
• 极化性: 35.34588 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.04
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4