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

• ChemBase编号: 771029
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)CCc2c(OC)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: COc1ccccc1CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C23H29N3O2/c1-28-22-8-3-2-6-19(22)10-12-23(27)26-15-18-9-11-21(26)17-25(14-18)16-20-7-4-5-13-24-20/h2-8,13,18,21H,9-12,14-17H2,1H3/t18-,21+/m0/s1
• InChIKey: VTBWBARUMVISAS-GHTZIAJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.88260007
• LogD (pH = 7.4): 2.3470106
• Log P: 2.5437794
• 摩尔折射率: 109.8504 cm^3
• 极化性: 43.076775 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.85
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6