(1S,6R)-9-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 436258
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(C(=O)N2[C@H]3CC(=O)N(C[C@@H]2CC3)C)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1oc(c(c1)C(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)C)CC
• InChI: InChI=1S/C19H29N3O3/c1-5-21(6-2)12-16-10-17(13(3)25-16)19(24)22-14-7-8-15(22)11-20(4)18(23)9-14/h10,14-15H,5-9,11-12H2,1-4H3/t14-,15+/m1/s1
• InChIKey: ARRSYFAWCVEUIO-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{5-[(diethylamino)methyl]-2-methyl-3-furoyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7061148
• LogD (pH = 7.4): 0.067549974
• Log P: 0.8952711
• 摩尔折射率: 97.8223 cm^3
• 极化性: 37.029636 Å^3
• 极化表面积: 57.0 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: 0
• Log P: 1.23
• LOG S: -2.78
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5