(1S,6R)-9-{[2-(furan-2-yl)phenyl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 525908
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1([C@H]2CC(=O)N(C[C@@H]1CC2)C)Cc1c(c2occc2)cccc1
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2Cc1ccccc1c1ccco1
• InChI: InChI=1S/C19H22N2O2/c1-20-13-16-9-8-15(11-19(20)22)21(16)12-14-5-2-3-6-17(14)18-7-4-10-23-18/h2-7,10,15-16H,8-9,11-13H2,1H3/t15-,16+/m1/s1
• InChIKey: HZATZHXCXGQBCB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[2-(furan-2-yl)phenyl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{[2-(furan-2-yl)phenyl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[2-(2-furyl)benzyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.017017
• LogD (pH = 7.4): 0.36411995
• Log P: 2.3313267
• 摩尔折射率: 89.4398 cm^3
• 极化性: 36.00998 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.72
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3