2-(3-acetyl-1H-indol-1-yl)-1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 854604
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)Cn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C22H23N3O2/c1-15(26)18-11-24(21-10-6-5-9-17(18)21)14-22(27)25-12-19(20(23)13-25)16-7-3-2-4-8-16/h2-11,19-20H,12-14,23H2,1H3/t19-,20+/m1/s1
• InChIKey: YWYCKFPGSIHRLL-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-indol-1-yl)-1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-acetylindol-1-yl)-1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]ethanone
• 别名: 1-(1-{2-[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl}-1H-indol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.7156725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1041032
• LogD (pH = 7.4): 0.34337214
• Log P: 1.7360698
• 摩尔折射率: 105.172 cm^3
• 极化性: 41.950314 Å^3
• 极化表面积: 68.33 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: 2.02
• LOG S: -3.56
• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 4