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

• ChemBase编号: 731408
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)c2cn(nc2)C)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C18H24N4O2/c1-20(2)17-12-22(18(23)14-9-19-21(3)10-14)11-16(17)13-5-7-15(24-4)8-6-13/h5-10,16-17H,11-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: HCDOVAQYXIABNM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(1-methyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(1-methylpyrazole-4-carbonyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7560539
• LogD (pH = 7.4): -0.0052290726
• Log P: 1.121401
• 摩尔折射率: 105.3935 cm^3
• 极化性: 35.694923 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.01
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4