(1S,5R)-3-methyl-6-[4-(5-methylfuran-2-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 623869
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C(=O)c2ccc(c3oc(cc3)C)cc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C20H24N2O2/c1-14-3-10-19(24-14)16-5-7-17(8-6-16)20(23)22-12-15-4-9-18(22)13-21(2)11-15/h3,5-8,10,15,18H,4,9,11-13H2,1-2H3/t15-,18+/m0/s1
• InChIKey: RYZZIKFWOCCBFM-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-[4-(5-methylfuran-2-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-[4-(5-methylfuran-2-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-[4-(5-methyl-2-furyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.29268652
• LogD (pH = 7.4): 1.4558045
• Log P: 2.5954773
• 摩尔折射率: 95.4781 cm^3
• 极化性: 37.55558 Å^3
• 极化表面积: 36.69 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: 0
• Log P: 2.56
• LOG S: -3.75
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2