1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(1H-indol-3-yl)ethan-1-one

• ChemBase编号: 708930
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H22N2O2/c1-12-10-20(11-18(12,22)14-6-7-14)17(21)8-13-9-19-16-5-3-2-4-15(13)16/h2-5,9,12,14,19,22H,6-8,10-11H2,1H3/t12-,18+/m1/s1
• InChIKey: WRNNCRRBLGFSJZ-XIKOKIGWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
• 别名: (3R*,4R*)-3-cyclopropyl-1-(1H-indol-3-ylacetyl)-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.931169
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.791935
• LogD (pH = 7.4): 1.7919348
• Log P: 1.791935
• 摩尔折射率: 85.1746 cm^3
• 极化性: 34.321796 Å^3
• 极化表面积: 56.33 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: 2
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.77
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3