[(3R,4R)-4-[(dimethylamino)methyl]-1-(quinoline-6-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 768451
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C18H23N3O2/c1-20(2)9-15-10-21(11-16(15)12-22)18(23)14-5-6-17-13(8-14)4-3-7-19-17/h3-8,15-16,22H,9-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: LZGHCJKXSUFRSK-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(quinoline-6-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(quinoline-6-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(quinolin-6-ylcarbonyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8235743
• LogD (pH = 7.4): -1.3277351
• Log P: 0.48313877
• 摩尔折射率: 90.7219 cm^3
• 极化性: 35.93166 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: -0.69
• LOG S: -2.21
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4