(1S,5R)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 825464
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1oc(cc1)C)Cc1ccccc1
• Canonical SMILES: Cc1ccc(o1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O2/c1-15-7-10-19(24-15)14-21-12-17-8-9-18(13-21)22(20(17)23)11-16-5-3-2-4-6-16/h2-7,10,17-18H,8-9,11-14H2,1H3/t17-,18+/m0/s1
• InChIKey: SSLGPQKMBKCSQZ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(5-methyl-2-furyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.368652
• LogD (pH = 7.4): 2.101989
• Log P: 2.6565933
• 摩尔折射率: 94.2986 cm^3
• 极化性: 36.398235 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.03
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4