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

• ChemBase编号: 599843
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCOCC1)C(=O)CCc1cnccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C16H23N3O3/c20-15-12-19(11-14(15)18-6-8-22-9-7-18)16(21)4-3-13-2-1-5-17-10-13/h1-2,5,10,14-15,20H,3-4,6-9,11-12H2/t14-,15-/m0/s1
• InChIKey: QPYRLNIEUSVSAR-GJZGRUSLSA-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-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: (3S*,4S*)-4-(4-morpholinyl)-1-[3-(3-pyridinyl)propanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165519
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3029971
• LogD (pH = 7.4): -0.4894041
• Log P: -0.4636489
• 摩尔折射率: 82.1826 cm^3
• 极化性: 32.29253 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -1.26
• LOG S: -0.36
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4