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

• ChemBase编号: 692370
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)CN(c2ccccc2)C)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CN(c1ccccc1)C
• InChI: InChI=1S/C19H29N3O2/c1-20(17-6-4-3-5-7-17)15-19(23)22-13-16-8-9-18(14-22)21(12-16)10-11-24-2/h3-7,16,18H,8-15H2,1-2H3/t16-,18-/m1/s1
• InChIKey: IXRHBJOEWJSHIU-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(phenyl)amino]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(phenyl)amino]ethanone
• 别名: N-{2-[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-N-methylaniline

理论计算性质

JChem

• Acid pKa: 18.573027
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2213115
• LogD (pH = 7.4): 0.54374814
• Log P: 1.5699127
• 摩尔折射率: 97.1018 cm^3
• 极化性: 37.377964 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.31
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6