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

• ChemBase编号: 428612
• 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)N(C)C)C(C)C
• Canonical SMILES: COc1ccc(cc1N1CCOCC1)C(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C21H33N3O3/c1-15(2)17-13-24(14-19(17)22(3)4)21(25)16-6-7-20(26-5)18(12-16)23-8-10-27-11-9-23/h6-7,12,15,17,19H,8-11,13-14H2,1-5H3/t17-,19+/m0/s1
• InChIKey: VDBLSABQSJXYBP-PKOBYXMFSA-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-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-1-[4-methoxy-3-(morpholin-4-yl)benzoyl]-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-1-(4-methoxy-3-morpholin-4-ylbenzoyl)-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0527166
• LogD (pH = 7.4): 0.5077139
• Log P: 2.1808681
• 摩尔折射率: 109.0478 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.06
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5