2-{3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 466613
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C20H26N2O3/c1-14-11-22(13-20(14,25)16-6-4-7-16)18(23)9-10-21-12-15-5-2-3-8-17(15)19(21)24/h2-3,5,8,14,16,25H,4,6-7,9-13H2,1H3/t14-,20+/m1/s1
• InChIKey: FUNIBAHRPSJUKT-VLIAUNLRSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-{3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-oxopropyl}-3H-isoindol-1-one
• 别名: 2-{3-[(3R*,4R*)-3-cyclobutyl-3-hydroxy-4-methyl-1-pyrrolidinyl]-3-oxopropyl}-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 13.916019
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2642089
• LogD (pH = 7.4): 1.264209
• Log P: 1.2642092
• 摩尔折射率: 95.5919 cm^3
• 极化性: 36.74701 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.46
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4