[(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 719832
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H31N3O2/c1-15-8-23(9-16(2)26-15)11-19-12-24(13-20(19)14-25)10-17-3-4-21-18(7-17)5-6-22-21/h3-7,15-16,19-20,22,25H,8-14H2,1-2H3/t15-,16+,19-,20-/m1/s1
• InChIKey: UWMUHWZJLFTZKS-WOUAJJJCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.375896
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9587023
• LogD (pH = 7.4): -0.5967214
• Log P: 1.6823001
• 摩尔折射率: 105.4701 cm^3
• 极化性: 42.403336 Å^3
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -1.85
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 5