[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(quinolin-2-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 602372
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(c2nc3c(cc2)cccc3)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H29N3O2/c1-15-9-23(10-16(2)26-15)11-18-12-24(13-19(18)14-25)21-8-7-17-5-3-4-6-20(17)22-21/h3-8,15-16,18-19,25H,9-14H2,1-2H3/t15-,16+,18-,19-/m1/s1
• InChIKey: ZLMRUBRRHFRQJB-UKBAYJJMSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(quinolin-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(quinolin-2-yl)pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-quinolin-2-ylpyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12916484
• LogD (pH = 7.4): 1.9161994
• Log P: 2.5022974
• 摩尔折射率: 104.5043 cm^3
• 极化性: 41.57479 Å^3
• 极化表面积: 48.83 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: 0.6
• LOG S: -1.3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4