(1S,6R)-9-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 661193
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(c1c(N(C2CCCCC2)C)nccc1)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C20H28N4O2/c1-23(14-6-3-2-4-7-14)19-17(8-5-11-21-19)20(26)24-15-9-10-16(24)13-22-18(25)12-15/h5,8,11,14-16H,2-4,6-7,9-10,12-13H2,1H3,(H,22,25)/t15-,16+/m1/s1
• InChIKey: BOVMKOVHDFMLPQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.039546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8985893
• LogD (pH = 7.4): 2.038732
• Log P: 2.040874
• 摩尔折射率: 100.9445 cm^3
• 极化性: 38.220104 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 2.17
• LOG S: -3.65
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3