2-(4-{[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]methyl}phenoxy)-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 747742
• 分子式: C20H30N2O5
• 平均质量: 378.4626
• 单一同位素质量: 378.21547207
• SMILES: N1(C[C@@H]([C@H](C1)O)OC(C)C)Cc1ccc(OCC(=O)N2CCOCC2)cc1
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)Cc1ccc(cc1)OCC(=O)N1CCOCC1)C
• InChI: InChI=1S/C20H30N2O5/c1-15(2)27-19-13-21(12-18(19)23)11-16-3-5-17(6-4-16)26-14-20(24)22-7-9-25-10-8-22/h3-6,15,18-19,23H,7-14H2,1-2H3/t18-,19-/m0/s1
• InChIKey: VXQCEABOUSQNKC-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]methyl}phenoxy)-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]methyl}phenoxy)-1-(morpholin-4-yl)ethanone
• 别名: (3S*,4S*)-4-isopropoxy-1-[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.789389
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.866051
• LogD (pH = 7.4): -0.09781766
• Log P: 0.64117837
• 摩尔折射率: 101.7132 cm^3
• 极化性: 40.088993 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.4
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 7