(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 704110
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C[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)c1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C23H26N4O/c1-16-4-6-17(7-5-16)20-14-27(15-22(20)26(2)3)23(28)19-10-8-18(9-11-19)21-12-13-24-25-21/h4-13,20,22H,14-15H2,1-3H3,(H,24,25)/t20-,22+/m0/s1
• InChIKey: OTHPYOWGOVRCMS-RBBKRZOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.759218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79180115
• LogD (pH = 7.4): 2.5353117
• Log P: 3.7018933
• 摩尔折射率: 113.5197 cm^3
• 极化性: 44.16504 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.8
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4