(3S,4R)-1-(1H-indazole-3-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 521863
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C21H24N4O/c1-14-8-10-15(11-9-14)17-12-25(13-19(17)24(2)3)21(26)20-16-6-4-5-7-18(16)22-23-20/h4-11,17,19H,12-13H2,1-3H3,(H,22,23)/t17-,19+/m0/s1
• InChIKey: FYBNVHSRPVTOTO-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1H-indazole-3-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(1H-indazole-3-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(1H-indazol-3-ylcarbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 10.205887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16369113
• LogD (pH = 7.4): 1.9064177
• Log P: 2.9188328
• 摩尔折射率: 104.7112 cm^3
• 极化性: 40.72054 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.19
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3