N-{4-oxo-4-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butyl}acetamide

• ChemBase编号: 710080
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1)C(=O)CCCNC(=O)C
• Canonical SMILES: CC(=O)NCCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C19H28N4O2/c1-15(24)21-8-2-3-19(25)23-13-17-4-5-18(23)14-22(12-17)11-16-6-9-20-10-7-16/h6-7,9-10,17-18H,2-5,8,11-14H2,1H3,(H,21,24)/t17-,18+/m0/s1
• InChIKey: IIZCKERLGPRQPK-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-oxo-4-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butyl}acetamide
• IUPAC传统名: N-{4-oxo-4-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butyl}acetamide
• 别名: N-{4-oxo-4-[(1S*,5R*)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]butyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.951692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8933773
• LogD (pH = 7.4): -1.1177037
• Log P: -0.23853907
• 摩尔折射率: 96.8444 cm^3
• 极化性: 37.69651 Å^3
• 极化表面积: 65.54 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: 1
• Log P: -0.33
• LOG S: -1.44
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6