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

• ChemBase编号: 500328
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: c1(C(=O)N2CC([C@](C2)(O)C)(C)C)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1cc(c(o1)C)C(=O)N1C[C@](C(C1)(C)C)(C)O)CC
• InChI: InChI=1S/C18H30N2O3/c1-7-19(8-2)10-14-9-15(13(3)23-14)16(21)20-11-17(4,5)18(6,22)12-20/h9,22H,7-8,10-12H2,1-6H3/t18-/m0/s1
• InChIKey: BDLYEZJNDLZDII-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.157427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9054076
• LogD (pH = 7.4): 0.86826813
• Log P: 1.6964105
• 摩尔折射率: 92.7667 cm^3
• 极化性: 35.31321 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: 1.96
• LOG S: -3.23
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5