[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-(5-methylfuran-2-yl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 769824
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(C(=O)c2ccc(c3oc(cc3)C)cc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1)c1ccc(o1)C)C
• InChI: InChI=1S/C22H30N2O4/c1-16-4-9-21(28-16)17-5-7-18(8-6-17)22(26)24-13-19(20(14-24)15-25)12-23(2)10-11-27-3/h4-9,19-20,25H,10-15H2,1-3H3/t19-,20-/m1/s1
• InChIKey: XNJJVWDTSORIRZ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-(5-methylfuran-2-yl)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-(5-methylfuran-2-yl)benzoyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-(5-methyl-2-furyl)benzoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9826843
• LogD (pH = 7.4): -0.36116132
• Log P: 1.185542
• 摩尔折射率: 110.5209 cm^3
• 极化性: 43.26286 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.32
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 8