2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(5-methyl-2-phenylfuran-3-carbonyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 382390
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)CC)c(oc(c1)C)c1ccccc1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(oc1c1ccccc1)C)CC
• InChI: InChI=1S/C22H30N2O4/c1-3-23(9-10-25)12-18-13-24(14-19(18)15-26)22(27)20-11-16(2)28-21(20)17-7-5-4-6-8-17/h4-8,11,18-19,25-26H,3,9-10,12-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: XAHKZYKDJVZHEO-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(5-methyl-2-phenylfuran-3-carbonyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(5-methyl-2-phenylfuran-3-carbonyl)pyrrolidin-3-yl]methyl})amino]ethanol
• 别名: 2-(ethyl{[(3R*,4R*)-4-(hydroxymethyl)-1-(5-methyl-2-phenyl-3-furoyl)pyrrolidin-3-yl]methyl}amino)ethanol

理论计算性质

JChem

• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.195411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4172785
• LogD (pH = 7.4): -0.97266597
• Log P: 0.8992234
• 摩尔折射率: 110.5183 cm^3
• 极化性: 43.198967 Å^3

Provided by Chembridge

• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.21