(3S,4S)-1-(6-ethyl-2-methylquinoline-4-carbonyl)-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 376518
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)CC)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C21H27N3O3/c1-3-15-4-5-18-16(11-15)17(10-14(2)22-18)21(26)24-12-19(20(25)13-24)23-6-8-27-9-7-23/h4-5,10-11,19-20,25H,3,6-9,12-13H2,1-2H3/t19-,20-/m0/s1
• InChIKey: MHBRKPCKMGOMAV-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(6-ethyl-2-methylquinoline-4-carbonyl)-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(6-ethyl-2-methylquinoline-4-carbonyl)-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• LogD (pH = 5.5): 0.8799668
• LogD (pH = 7.4): 1.5552824
• Log P: 1.5763043
• 摩尔折射率: 103.8421 cm^3
• 极化性: 41.258045 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.164884
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 0.28
• LOG S: -3.44
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1