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

• ChemBase编号: 718260
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)C)[nH]nc(c1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C18H24N4O/c1-12-5-7-14(8-6-12)15-10-22(11-17(15)21(3)4)18(23)16-9-13(2)19-20-16/h5-9,15,17H,10-11H2,1-4H3,(H,19,20)/t15-,17+/m0/s1
• InChIKey: PVDAFVXUZVGCTP-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.866586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1897591
• LogD (pH = 7.4): 0.5523287
• Log P: 1.5352943
• 摩尔折射率: 93.2245 cm^3
• 极化性: 34.941402 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: 0.65
• LOG S: -2.03
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3