(3S,4R)-N,N-dimethyl-1-(2-phenylbenzoyl)-4-propylpyrrolidin-3-amine

• ChemBase编号: 558188
• 分子式: C22H28N2O
• 平均质量: 336.47052
• 单一同位素质量: 336.22016353
• SMILES: N1(C(=O)c2c(c3ccccc3)cccc2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C22H28N2O/c1-4-10-18-15-24(16-21(18)23(2)3)22(25)20-14-9-8-13-19(20)17-11-6-5-7-12-17/h5-9,11-14,18,21H,4,10,15-16H2,1-3H3/t18-,21-/m1/s1
• InChIKey: DKCQLKIOZVKJNQ-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-(2-phenylbenzoyl)-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-1-(2-phenylbenzoyl)-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(2-biphenylylcarbonyl)-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0273649
• LogD (pH = 7.4): 2.5955198
• Log P: 4.253771
• 摩尔折射率: 104.2701 cm^3
• 极化性: 41.574936 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5