(3R,4R)-3-cyclopropyl-1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-4-methylpyrrolidin-3-ol

• ChemBase编号: 487649
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: c1(C(=O)N2C[C@]([C@@H](C2)C)(C2CC2)O)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1oc(c(c1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C)C)CC
• InChI: InChI=1S/C19H30N2O3/c1-5-20(6-2)11-16-9-17(14(4)24-16)18(22)21-10-13(3)19(23,12-21)15-7-8-15/h9,13,15,23H,5-8,10-12H2,1-4H3/t13-,19+/m1/s1
• InChIKey: ZNILKOBQXGFMCP-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-{5-[(diethylamino)methyl]-2-methyl-3-furoyl}-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.97400635
• LogD (pH = 7.4): 0.7996697
• Log P: 1.6278282
• 摩尔折射率: 95.6172 cm^3
• 极化性: 36.427902 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.17
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6