5-tert-butyl-4-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}furan-2-carboxamide

• ChemBase编号: 589864
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: NC(=O)c1oc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)C(C)(C)C
• InChI: InChI=1S/C21H29N5O2/c1-21(2,3)18-15(9-17(28-18)19(22)27)12-25-10-14-5-6-16(25)13-26(11-14)20-23-7-4-8-24-20/h4,7-9,14,16H,5-6,10-13H2,1-3H3,(H2,22,27)/t14-,16-/m1/s1
• InChIKey: XJHQOKYCHUGIHV-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}furan-2-carboxamide
• 别名: 5-tert-butyl-4-{[(1R*,5R*)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.728108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.093545705
• LogD (pH = 7.4): 1.6684033
• Log P: 2.3541884
• 摩尔折射率: 109.5937 cm^3
• 极化性: 41.075226 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.22
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5