1-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethan-1-one

• ChemBase编号: 657238
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H23N3O3/c22-17-12-21(11-16(17)20-5-7-24-8-6-20)18(23)9-13-10-19-15-4-2-1-3-14(13)15/h1-4,10,16-17,19,22H,5-9,11-12H2/t16-,17-/m0/s1
• InChIKey: LRMYVLHAKRQXMK-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
• 别名: (3S*,4S*)-1-(1H-indol-3-ylacetyl)-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.159972
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33732346
• LogD (pH = 7.4): 0.3839101
• Log P: 0.40821686
• 摩尔折射率: 90.825 cm^3
• 极化性: 36.529797 Å^3
• 极化表面积: 68.8 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: -0.35
• LOG S: -2.61
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 3