[(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(furan-2-yl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 462543
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)c2ccc(c3occc3)cc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C19H24N2O3/c1-20(2)10-16-11-21(12-17(16)13-22)19(23)15-7-5-14(6-8-15)18-4-3-9-24-18/h3-9,16-17,22H,10-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: JKBLFGDQVZNAGD-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2604868
• LogD (pH = 7.4): -0.77774787
• Log P: 1.0329561
• 摩尔折射率: 94.3277 cm^3
• 极化性: 37.12694 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.2
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5