(3S,4S)-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 781629
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C19H27N3O2/c1-13-14(2)20-19-15(4-3-5-16(13)19)10-21-11-17(18(23)12-21)22-6-8-24-9-7-22/h3-5,17-18,20,23H,6-12H2,1-2H3/t17-,18-/m0/s1
• InChIKey: BJRTYAPRPHCOEX-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4228735
• LogD (pH = 7.4): 0.17601526
• Log P: 1.7844385
• 摩尔折射率: 96.6354 cm^3
• 极化性: 38.552032 Å^3
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -1.19
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 3