(1S,4S)-2-{5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 684931
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: N1(c2ncc(C(=O)N3CCN(c4ncccn4)CCC3)cc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccc(nc1)N1C[C@@H]2C[C@@H]1CC2)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H26N6O/c28-20(25-9-2-10-26(12-11-25)21-22-7-1-8-23-21)17-4-6-19(24-14-17)27-15-16-3-5-18(27)13-16/h1,4,6-8,14,16,18H,2-3,5,9-13,15H2/t16-,18-/m0/s1
• InChIKey: PNQAWPIOWUPKRC-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-(5-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-2-pyridinyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0280337
• LogD (pH = 7.4): 2.1099622
• Log P: 2.1111155
• 摩尔折射率: 110.0915 cm^3
• 极化性: 40.42703 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.12
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3