1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 434256
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CN2[C@H]3CN(C[C@@H](C2)CC3)Cc2ncccc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C21H32N4O2/c1-16-9-25(10-17(2)27-16)21(26)15-24-12-18-6-7-20(24)14-23(11-18)13-19-5-3-4-8-22-19/h3-5,8,16-18,20H,6-7,9-15H2,1-2H3/t16-,17+,18-,20+/m0/s1
• InChIKey: YZZLHXNEZZHARH-HLNWXESRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5331633
• LogD (pH = 7.4): 0.2443045
• Log P: 0.9286902
• 摩尔折射率: 105.4054 cm^3
• 极化性: 41.659233 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.77
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4