[(3R,4R)-4-[(dimethylamino)methyl]-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 440503
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(C)C)cc(oc1C)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C17H28N2O3/c1-11(2)16-6-15(12(3)22-16)17(21)19-8-13(7-18(4)5)14(9-19)10-20/h6,11,13-14,20H,7-10H2,1-5H3/t13-,14-/m1/s1
• InChIKey: LMNCVEZJTOFVPV-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(5-isopropyl-2-methylfuran-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(5-isopropyl-2-methyl-3-furoyl)-3-pyrrolidinyl]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): -2.5410955
• LogD (pH = 7.4): -1.0583565
• Log P: 0.7523475
• 摩尔折射率: 88.609 cm^3
• 极化性: 33.40244 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: 0.99
• LOG S: -2.29
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5