1-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one

• ChemBase编号: 639762
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c12c(c(co1)CC(=O)N1C[C@@H]([C@H](C1)O)N1CCOCC1)c(cc(c2C)C)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C21H28N2O4/c1-13-8-14(2)20-16(12-27-21(20)15(13)3)9-19(25)23-10-17(18(24)11-23)22-4-6-26-7-5-22/h8,12,17-18,24H,4-7,9-11H2,1-3H3/t17-,18-/m0/s1
• InChIKey: JXJFMRRWBSUUCE-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]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone
• 别名: (3S*,4S*)-4-(4-morpholinyl)-1-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2966987
• LogD (pH = 7.4): 1.9866766
• Log P: 2.0088425
• 摩尔折射率: 103.7032 cm^3
• 极化性: 40.995926 Å^3
• 极化表面积: 66.15 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.24
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 3