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

• ChemBase编号: 706276
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)c2ccc(c3occc3)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)c1ccco1)C
• InChI: InChI=1S/C21H28N2O4/c1-22(9-11-26-2)12-18-13-23(14-19(18)15-24)21(25)17-7-5-16(6-8-17)20-4-3-10-27-20/h3-8,10,18-19,24H,9,11-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: ZEWVQKJQNYZOLA-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1822455
• LogD (pH = 7.4): -0.56072265
• Log P: 0.98598063
• 摩尔折射率: 105.3712 cm^3
• 极化性: 41.499035 Å^3

Provided by Chembridge

• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.82