[(2S,4R)-4-(dimethylamino)-1-(6-ethyl-2-methylquinoline-4-carbonyl)pyrrolidin-2-yl]methanol

• ChemBase编号: 544110
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)CC)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1cc(C)nc2c1cc(CC)cc2)N(C)C
• InChI: InChI=1S/C20H27N3O2/c1-5-14-6-7-19-17(9-14)18(8-13(2)21-19)20(25)23-11-15(22(3)4)10-16(23)12-24/h6-9,15-16,24H,5,10-12H2,1-4H3/t15-,16+/m1/s1
• InChIKey: UVJVQXCLZJUARC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-4-(dimethylamino)-1-(6-ethyl-2-methylquinoline-4-carbonyl)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-4-(dimethylamino)-1-(6-ethyl-2-methylquinoline-4-carbonyl)pyrrolidin-2-yl]methanol
• 别名: {(2S,4R)-4-(dimethylamino)-1-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-2-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.090992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0248204
• LogD (pH = 7.4): 0.7313321
• Log P: 1.8547646
• 摩尔折射率: 99.633 cm^3
• 极化性: 39.465218 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.34
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4