[(3R,4R)-4-(morpholin-4-ylmethyl)-1-(quinoline-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 654972
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)c2cc3c(nc2)cccc3)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C20H25N3O3/c24-14-18-13-23(12-17(18)11-22-5-7-26-8-6-22)20(25)16-9-15-3-1-2-4-19(15)21-10-16/h1-4,9-10,17-18,24H,5-8,11-14H2/t17-,18-/m1/s1
• InChIKey: VGYRPFJRRGDNQF-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3463788
• LogD (pH = 7.4): 0.086702116
• Log P: 0.26463833
• 摩尔折射率: 99.7964 cm^3
• 极化性: 39.572105 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.73
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4