N-[(3S,4R)-1-(7-methoxy-4-methylquinolin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 457324
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(c2nc3c(c(c2)C)ccc(c3)OC)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C20H27N3O2/c1-12(2)17-10-23(11-19(17)21-14(4)24)20-8-13(3)16-7-6-15(25-5)9-18(16)22-20/h6-9,12,17,19H,10-11H2,1-5H3,(H,21,24)/t17-,19+/m0/s1
• InChIKey: YJWBWYIFKRPUMA-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(7-methoxy-4-methylquinolin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-(7-methoxy-4-methylquinolin-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-isopropyl-1-(7-methoxy-4-methyl-2-quinolinyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.550636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0386398
• LogD (pH = 7.4): 3.2355049
• Log P: 3.370128
• 摩尔折射率: 99.752 cm^3
• 极化性: 39.41678 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.08
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4