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

• ChemBase编号: 456819
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCOCC1)C(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H25N3O3/c23-18-13-22(12-17(18)21-7-9-25-10-8-21)19(24)6-5-14-11-20-16-4-2-1-3-15(14)16/h1-4,11,17-18,20,23H,5-10,12-13H2/t17-,18-/m0/s1
• InChIKey: QAZIKZBFRXCQLE-ROUUACIJSA-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]-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• 别名: (3S*,4S*)-1-[3-(1H-indol-3-yl)propanoyl]-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.161195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10534891
• LogD (pH = 7.4): 0.8283525
• Log P: 0.8527855
• 摩尔折射率: 95.426 cm^3
• 极化性: 38.372936 Å^3
• 极化表面积: 68.8 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: 2
• Log P: 0.16
• LOG S: -3.15
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 4