(3R,4R)-1-(6-chloro-2H-chromene-3-carbonyl)-3-cyclobutyl-4-methylpyrrolidin-3-ol

• ChemBase编号: 763901
• 分子式: C19H22ClNO3
• 平均质量: 347.83588
• 单一同位素质量: 347.12882125
• SMILES: N1(C(=O)C2=Cc3c(OC2)ccc(c3)Cl)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C19H22ClNO3/c1-12-9-21(11-19(12,23)15-3-2-4-15)18(22)14-7-13-8-16(20)5-6-17(13)24-10-14/h5-8,12,15,23H,2-4,9-11H2,1H3/t12-,19+/m1/s1
• InChIKey: QRUYKOLVIXZOMY-BLVKFPJESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(6-chloro-2H-chromene-3-carbonyl)-3-cyclobutyl-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(6-chloro-2H-chromene-3-carbonyl)-3-cyclobutyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[(6-chloro-2H-chromen-3-yl)carbonyl]-3-cyclobutyl-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.933853
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7425625
• LogD (pH = 7.4): 2.7425635
• Log P: 2.7425637
• 摩尔折射率: 93.5219 cm^3
• 极化性: 36.29258 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.72
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2