(3S,4S)-1-(2,6-dimethylquinoline-3-carbonyl)-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 601655
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)c2c(nc3c(c2)cc(cc3)C)C)C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C21H27N3O2/c1-14-6-7-18-16(10-14)11-17(15(2)22-18)21(26)24-12-19(20(25)13-24)23-8-4-3-5-9-23/h6-7,10-11,19-20,25H,3-5,8-9,12-13H2,1-2H3/t19-,20-/m0/s1
• InChIKey: ZCXSLTFNQWIMNZ-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2,6-dimethylquinoline-3-carbonyl)-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(2,6-dimethylquinoline-3-carbonyl)-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(2,6-dimethylquinolin-3-yl)carbonyl]-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.165155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35565796
• LogD (pH = 7.4): 1.4245629
• Log P: 2.2006023
• 摩尔折射率: 102.3086 cm^3
• 极化性: 40.57469 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.39
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2