(3R,4S)-N,N-dimethyl-1-[2-(morpholin-4-yl)benzoyl]-4-propylpyrrolidin-3-amine

• ChemBase编号: 684725
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)c2c(N3CCOCC3)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)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C20H31N3O2/c1-4-7-16-14-23(15-19(16)21(2)3)20(24)17-8-5-6-9-18(17)22-10-12-25-13-11-22/h5-6,8-9,16,19H,4,7,10-15H2,1-3H3/t16-,19-/m0/s1
• InChIKey: PZXPEEALPVOZBM-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-N,N-dimethyl-1-[2-(morpholin-4-yl)benzoyl]-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-N,N-dimethyl-1-[2-(morpholin-4-yl)benzoyl]-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-N,N-dimethyl-1-[2-(4-morpholinyl)benzoyl]-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7303171
• LogD (pH = 7.4): 0.837838
• Log P: 2.496089
• 摩尔折射率: 102.637 cm^3
• 极化性: 39.000282 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.22
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5