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

• ChemBase编号: 626290
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: c1(C(=O)N2C[C@H]([C@](C3CC3)(CC2)O)C)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1oc(c(c1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CC1)C)CC
• InChI: InChI=1S/C20H32N2O3/c1-5-21(6-2)13-17-11-18(15(4)25-17)19(23)22-10-9-20(24,14(3)12-22)16-7-8-16/h11,14,16,24H,5-10,12-13H2,1-4H3/t14-,20+/m1/s1
• InChIKey: CZHSJCBDBMFPAP-VLIAUNLRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.279416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.91422474
• LogD (pH = 7.4): 0.8594559
• Log P: 1.687788
• 摩尔折射率: 100.4826 cm^3
• 极化性: 38.266556 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: 2.47
• LOG S: -3.85
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6