3-(2,3-dihydro-1H-isoindol-2-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]propan-1-one

• ChemBase编号: 351681
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)CCN2Cc3c(C2)cccc3)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: O=C(N1C[C@](C(C1)(C)C)(C)O)CCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H26N2O2/c1-17(2)12-20(13-18(17,3)22)16(21)8-9-19-10-14-6-4-5-7-15(14)11-19/h4-7,22H,8-13H2,1-3H3/t18-/m0/s1
• InChIKey: OQRHKLGYWURIER-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-isoindol-2-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1,3-dihydroisoindol-2-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]propan-1-one
• 别名: (3R)-1-[3-(1,3-dihydro-2H-isoindol-2-yl)propanoyl]-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.158061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.89501673
• LogD (pH = 7.4): 0.8639559
• Log P: 1.531627
• 摩尔折射率: 87.8113 cm^3
• 极化性: 34.316296 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.99
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3