(3S,4R)-1-[4-(diethylamino)benzoyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 701697
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: N1(C(=O)c2ccc(N(CC)CC)cc2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(cc1)N(CC)CC
• InChI: InChI=1S/C20H33N3O/c1-6-9-17-14-23(15-19(17)21(4)5)20(24)16-10-12-18(13-11-16)22(7-2)8-3/h10-13,17,19H,6-9,14-15H2,1-5H3/t17-,19-/m1/s1
• InChIKey: SDNXKDPQGNIEAB-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[4-(diethylamino)benzoyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[4-(diethylamino)benzoyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[4-(diethylamino)benzoyl]-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1743015
• LogD (pH = 7.4): 1.7695968
• Log P: 3.4282053
• 摩尔折射率: 103.0597 cm^3
• 极化性: 39.04802 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.28
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7