(1S,6R)-9-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 757903
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: c1(C(=O)N2[C@@H]3CC[C@H]2CNCC3)cc(oc1C)C(C)C
• Canonical SMILES: Cc1oc(cc1C(=O)N1[C@H]2CCNC[C@@H]1CC2)C(C)C
• InChI: InChI=1S/C16H24N2O2/c1-10(2)15-8-14(11(3)20-15)16(19)18-12-4-5-13(18)9-17-7-6-12/h8,10,12-13,17H,4-7,9H2,1-3H3/t12-,13+/m1/s1
• InChIKey: DMWSEWYAGZFQPS-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-(5-isopropyl-2-methylfuran-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-(5-isopropyl-2-methyl-3-furoyl)-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1796054
• LogD (pH = 7.4): 0.41788882
• Log P: 1.7474647
• 摩尔折射率: 79.2404 cm^3
• 极化性: 30.204813 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.96
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 2