1-[(1S,5R)-6-{4-[(dimethylamino)methyl]benzoyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 430648
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)c2ccc(CN(C)C)cc2)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CN(Cc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)C
• InChI: InChI=1S/C19H27N3O2/c1-14(23)21-11-16-6-9-18(13-21)22(12-16)19(24)17-7-4-15(5-8-17)10-20(2)3/h4-5,7-8,16,18H,6,9-13H2,1-3H3/t16-,18+/m0/s1
• InChIKey: BUZKNDFCJIKMIR-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-{4-[(dimethylamino)methyl]benzoyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-{4-[(dimethylamino)methyl]benzoyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (4-{[(1S*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}benzyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1091325
• LogD (pH = 7.4): -0.38171148
• Log P: 0.85673505
• 摩尔折射率: 95.6152 cm^3
• 极化性: 36.530552 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.17
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3