(3S,4R)-1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 585655
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)C)[nH]c2c(c1C)cc(cc2)F
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C23H26FN3O/c1-14-5-7-16(8-6-14)19-12-27(13-21(19)26(3)4)23(28)22-15(2)18-11-17(24)9-10-20(18)25-22/h5-11,19,21,25H,12-13H2,1-4H3/t19-,21+/m0/s1
• InChIKey: KVRHIZNIWRPWQG-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)carbonyl]-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 13.558932
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1296009
• LogD (pH = 7.4): 2.8729706
• Log P: 4.03952
• 摩尔折射率: 111.2897 cm^3
• 极化性: 42.99646 Å^3
• 极化表面积: 39.34 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: 1
• Log P: 2.45
• LOG S: -4.06
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3