5-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine

• ChemBase编号: 490176
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)c2cnc(cc2)N)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(nc1)N)C1CCC1
• InChI: InChI=1S/C18H24N4O2/c19-16-7-5-14(8-20-16)18(24)22-10-12-4-6-15(22)11-21(9-12)17(23)13-2-1-3-13/h5,7-8,12-13,15H,1-4,6,9-11H2,(H2,19,20)/t12-,15+/m0/s1
• InChIKey: UDWLSTNUGRRBJR-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• IUPAC传统名: 5-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• 别名: 5-{[(1S*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.503325
• LogD (pH = 7.4): 0.684632
• Log P: 0.68756235
• 摩尔折射率: 91.9297 cm^3
• 极化性: 34.546143 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.21
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 2