2-(2,5-dimethylphenyl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 716870
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(C(=O)Cc2c(ccc(c2)C)C)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: Cc1ccc(c(c1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C)C
• InChI: InChI=1S/C18H26N2O/c1-13-4-5-14(2)16(8-13)9-18(21)20-11-15-6-7-17(12-20)19(3)10-15/h4-5,8,15,17H,6-7,9-12H2,1-3H3/t15-,17-/m1/s1
• InChIKey: RFOMLSVANSAOHF-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(2,5-dimethylphenyl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-[(2,5-dimethylphenyl)acetyl]-6-methyl-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): -0.22862564
• LogD (pH = 7.4): 1.5111004
• Log P: 2.6954522
• 摩尔折射率: 86.9351 cm^3
• 极化性: 33.559395 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.9
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2