1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase编号: 675895
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C(=O)CCCn1nnnc1
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)CCCn1cnnn1
• InChI: InChI=1S/C14H23N5O2/c1-11-8-18(9-14(11,21)12-4-2-5-12)13(20)6-3-7-19-10-15-16-17-19/h10-12,21H,2-9H2,1H3/t11-,14+/m1/s1
• InChIKey: KELUSHMNDJHGIZ-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[4-(1H-tetrazol-1-yl)butanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.116883844
• LogD (pH = 7.4): -0.11688359
• Log P: -0.116883464
• 摩尔折射率: 90.3971 cm^3
• 极化性: 29.767963 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.89
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5