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

• ChemBase编号: 389046
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C19H26N2O3/c1-13(2)19(24)12-21(10-14(19)3)17(22)8-9-20-11-15-6-4-5-7-16(15)18(20)23/h4-7,13-14,24H,8-12H2,1-3H3/t14-,19-/m1/s1
• InChIKey: FOUXDVSDEGFYNK-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.932735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2833662
• LogD (pH = 7.4): 1.2833663
• Log P: 1.2833664
• 摩尔折射率: 92.7931 cm^3
• 极化性: 35.63222 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: 0.84
• LOG S: -2.33
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4