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

• ChemBase编号: 355863
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)c2cc(N3CCOCC3)c(cc2)OC)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(c(c1)N1CCOCC1)OC
• InChI: InChI=1S/C21H33N3O3/c1-5-6-17-14-24(15-19(17)22(2)3)21(25)16-7-8-20(26-4)18(13-16)23-9-11-27-12-10-23/h7-8,13,17,19H,5-6,9-12,14-15H2,1-4H3/t17-,19-/m1/s1
• InChIKey: WCTIKKSUNICZMF-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.88798857
• LogD (pH = 7.4): 0.6801665
• Log P: 2.3384178
• 摩尔折射率: 109.1002 cm^3
• 极化性: 41.519714 Å^3
• 极化表面积: 45.25 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: 1.51
• LOG S: -3.23
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6