[(3R,4R)-1-(2,6-dimethylquinoline-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 377646
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C22H29N3O3/c1-15-3-4-21-19(9-15)20(10-16(2)23-21)22(27)25-12-17(18(13-25)14-26)11-24-5-7-28-8-6-24/h3-4,9-10,17-18,26H,5-8,11-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: GCYCCHIIEKHCSG-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2,6-dimethylquinoline-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,6-dimethylquinoline-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(2,6-dimethylquinolin-4-yl)carbonyl]-4-(morpholin-4-ylmethyl)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): -0.71676546
• LogD (pH = 7.4): 0.72736955
• Log P: 0.9094299
• 摩尔折射率: 109.4291 cm^3
• 极化性: 43.101376 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: 0.02
• LOG S: -3.32
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4