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

• ChemBase编号: 537022
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C(=O)CCN1Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)CCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H28N2O2/c1-15-11-22(14-20(15,24)18-7-4-8-18)19(23)9-10-21-12-16-5-2-3-6-17(16)13-21/h2-3,5-6,15,18,24H,4,7-14H2,1H3/t15-,20+/m1/s1
• InChIKey: IGJUHZCEVIOOLQ-QRWLVFNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.934473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5190303
• LogD (pH = 7.4): 1.2399422
• Log P: 1.9076135
• 摩尔折射率: 95.2628 cm^3
• 极化性: 37.27129 Å^3
• 极化表面积: 43.78 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: 2.24
• LOG S: -3.51
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4