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

• ChemBase编号: 410371
• 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(c2C)C)ccc(c3)C)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1C[C@@H]([C@H](C1)O)N1CCOCC1)c(c(n2)C)C
• InChI: InChI=1S/C21H27N3O3/c1-13-4-5-17-16(10-13)20(14(2)15(3)22-17)21(26)24-11-18(19(25)12-24)23-6-8-27-9-7-23/h4-5,10,18-19,25H,6-9,11-12H2,1-3H3/t18-,19-/m0/s1
• InChIKey: KWMTVLYKAPMMRQ-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.164884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9348368
• LogD (pH = 7.4): 1.623564
• Log P: 1.6451571
• 摩尔折射率: 104.2823 cm^3
• 极化性: 41.18057 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.38
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 2