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

• ChemBase编号: 576040
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(nn(c2c1cccc2)C)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)c1nn(c2c1cccc2)C
• InChI: InChI=1S/C22H26N4O/c1-15-9-11-16(12-10-15)18-13-26(14-20(18)24(2)3)22(27)21-17-7-5-6-8-19(17)25(4)23-21/h5-12,18,20H,13-14H2,1-4H3/t18-,20+/m0/s1
• InChIKey: FTSPMUWLHUULHU-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-(1-methyl-1H-indazole-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-1-(1-methylindazole-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-1-[(1-methyl-1H-indazol-3-yl)carbonyl]-4-(4-methylphenyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.28730702
• LogD (pH = 7.4): 2.0306783
• Log P: 3.1972218
• 摩尔折射率: 119.9272 cm^3
• 极化性: 42.483566 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.81
• LOG S: -3.39
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3