1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 735123
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C22H24FN3O2/c1-13-17(16-7-4-8-19(23)22(16)25-13)10-21(27)26-11-18(20(24)12-26)14-5-3-6-15(9-14)28-2/h3-9,18,20,25H,10-12,24H2,1-2H3/t18-,20+/m1/s1
• InChIKey: JBRGMNIKPLVIRS-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethanone
• 别名: (3R*,4S*)-1-[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-(3-methoxyphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 14.584074
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5969705
• LogD (pH = 7.4): 0.73869294
• Log P: 2.2991033
• 摩尔折射率: 106.9248 cm^3
• 极化性: 42.11045 Å^3
• 极化表面积: 71.35 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: 2
• Log P: 2.81
• LOG S: -4.38
• 极化表面积: 71.35 Å^2
• 可自由旋转的化学键: 4