1-{3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 780042
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)c2cc(C(=O)C)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C19H26N2O3/c1-14(22)16-4-3-5-17(10-16)19(23)21-12-15-6-7-18(13-21)20(11-15)8-9-24-2/h3-5,10,15,18H,6-9,11-13H2,1-2H3/t15-,18-/m1/s1
• InChIKey: FCWULOXRAODFQE-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.883337
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.76975924
• LogD (pH = 7.4): 0.857981
• Log P: 1.199116
• 摩尔折射率: 94.2476 cm^3
• 极化性: 36.07276 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.13
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5