(1S,6R)-9-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 475875
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(c(n(nc1)C)C1CC1)CN1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C15H22N4O/c1-18-15(10-2-3-10)11(7-17-18)9-19-12-4-5-13(19)8-16-14(20)6-12/h7,10,12-13H,2-6,8-9H2,1H3,(H,16,20)/t12-,13+/m1/s1
• InChIKey: YBDUOCKOWXKOAN-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.41
• LOG S: -1.55
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3

JChem

• LogD (pH = 5.5): -2.5820363
• LogD (pH = 7.4): -0.88011485
• Log P: 0.45136943
• 摩尔折射率: 88.2625 cm^3
• 极化性: 29.625803 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.372636
• 质子受体: 3
• 质子供体: 1