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

• ChemBase编号: 445841
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCOCC1)C(=O)COc1c2c(ncn1)cccc2
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)COc1ncnc2c1cccc2
• InChI: InChI=1S/C18H22N4O4/c23-16-10-22(9-15(16)21-5-7-25-8-6-21)17(24)11-26-18-13-3-1-2-4-14(13)19-12-20-18/h1-4,12,15-16,23H,5-11H2/t15-,16-/m0/s1
• InChIKey: XXIUHKZMHWOZMJ-HOTGVXAUSA-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-(quinazolin-4-yloxy)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]-2-(quinazolin-4-yloxy)ethanone
• 别名: (3S*,4S*)-4-(4-morpholinyl)-1-[(4-quinazolinyloxy)acetyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.163328
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.59898895
• LogD (pH = 7.4): 0.0204124
• Log P: 0.038292885
• 摩尔折射率: 94.0347 cm^3
• 极化性: 37.751007 Å^3
• 极化表面积: 88.02 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: 7
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.43
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 4