(3S,4S)-1-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 398538
• 分子式: C23H27N3O2S
• 平均质量: 409.54438
• 单一同位素质量: 409.18239812
• SMILES: n1c(c(CN2C[C@@H]([C@H](C2)O)N2CCOCC2)cc2c1cc(cc2)C)c1sccc1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN1C[C@@H]([C@H](C1)O)N1CCOCC1)c1cccs1
• InChI: InChI=1S/C23H27N3O2S/c1-16-4-5-17-12-18(23(24-19(17)11-16)22-3-2-10-29-22)13-25-14-20(21(27)15-25)26-6-8-28-9-7-26/h2-5,10-12,20-21,27H,6-9,13-15H2,1H3/t20-,21-/m0/s1
• InChIKey: DKHSMNZQDBQONT-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3357396
• LogD (pH = 7.4): 2.0021513
• Log P: 3.4539936
• 摩尔折射率: 115.9746 cm^3
• 极化性: 47.83409 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.73
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4