[(3R,4R)-1-(7-fluoro-2-methylquinoline-4-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 631662
• 分子式: C21H28FN3O3
• 平均质量: 389.4637232
• 单一同位素质量: 389.21146999
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3)F)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(C)nc2c1ccc(c2)F)C
• InChI: InChI=1S/C21H28FN3O3/c1-14-8-19(18-5-4-17(22)9-20(18)23-14)21(27)25-11-15(16(12-25)13-26)10-24(2)6-7-28-3/h4-5,8-9,15-16,26H,6-7,10-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: YKEDWFULGYDKSR-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(7-fluoro-2-methylquinoline-4-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(7-fluoro-2-methylquinoline-4-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(7-fluoro-2-methylquinolin-4-yl)carbonyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• 摩尔折射率: 106.5733 cm^3
• 极化性: 41.72418 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4591384
• LogD (pH = 7.4): -0.83648235
• Log P: 0.71023536

Provided by Chembridge

• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.75