(1S,5R)-3-cyclobutanecarbonyl-N-(2-phenylethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 448131
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)NCCc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)NCCc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c25-20(18-7-4-8-18)23-13-17-9-10-19(15-23)24(14-17)21(26)22-12-11-16-5-2-1-3-6-16/h1-3,5-6,17-19H,4,7-15H2,(H,22,26)/t17-,19+/m0/s1
• InChIKey: KLVZZJGYIQIDTQ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-N-(2-phenylethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-N-(2-phenylethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-N-(2-phenylethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.466625
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.188792
• LogD (pH = 7.4): 2.1887937
• Log P: 2.1887937
• 摩尔折射率: 101.3432 cm^3
• 极化性: 39.317524 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.37
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4