(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-amine

• ChemBase编号: 450435
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n1(ncc(c1)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-25(2)23-17-26(16-22(23)19-9-11-21(28-3)12-10-19)14-18-13-24-27(15-18)20-7-5-4-6-8-20/h4-13,15,22-23H,14,16-17H2,1-3H3/t22-,23+/m0/s1
• InChIKey: RZUWYDUESPWFRH-XZOQPEGZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08370257
• LogD (pH = 7.4): 1.4406557
• Log P: 3.4227638
• 摩尔折射率: 114.5227 cm^3
• 极化性: 44.698044 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.31
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6