(3R,4R)-1-(3-chlorothiophene-2-carbonyl)-3-cyclobutyl-4-methylpyrrolidin-3-ol

• ChemBase编号: 769420
• 分子式: C14H18ClNO2S
• 平均质量: 299.81622
• 单一同位素质量: 299.0746775
• SMILES: c1(C(=O)N2C[C@]([C@@H](C2)C)(C2CCC2)O)c(ccs1)Cl
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C(=O)c1sccc1Cl
• InChI: InChI=1S/C14H18ClNO2S/c1-9-7-16(8-14(9,18)10-3-2-4-10)13(17)12-11(15)5-6-19-12/h5-6,9-10,18H,2-4,7-8H2,1H3/t9-,14+/m1/s1
• InChIKey: QDSJIZLTTYUQPG-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(3-chlorothiophene-2-carbonyl)-3-cyclobutyl-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(3-chlorothiophene-2-carbonyl)-3-cyclobutyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[(3-chloro-2-thienyl)carbonyl]-3-cyclobutyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933798
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6745024
• LogD (pH = 7.4): 2.6745021
• Log P: 2.6745024
• 摩尔折射率: 76.3324 cm^3
• 极化性: 29.532148 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.73
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2