2-methyl-2-phenyl-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 495431
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1(C(=O)C(c2ccccc2)(C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(C(c1ccccc1)(C)C)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C23H29N3O/c1-23(2,19-8-4-3-5-9-19)22(27)26-15-18-11-12-21(26)17-25(14-18)16-20-10-6-7-13-24-20/h3-10,13,18,21H,11-12,14-17H2,1-2H3/t18-,21+/m0/s1
• InChIKey: DPMXZHQQZQDBDR-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-phenyl-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 2-methyl-2-phenyl-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-(2-methyl-2-phenylpropanoyl)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8142555
• LogD (pH = 7.4): 3.2003527
• Log P: 3.3558824
• 摩尔折射率: 107.8617 cm^3
• 极化性: 42.416203 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.96
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4