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

• ChemBase编号: 461041
• 分子式: C18H29N3O4S
• 平均质量: 383.50556
• 单一同位素质量: 383.18787742
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(oc(c3)C(=O)N)C(C)(C)C)C[C@H](C1)CC2)C
• Canonical SMILES: NC(=O)c1oc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)C(C)(C)C
• InChI: InChI=1S/C18H29N3O4S/c1-18(2,3)16-13(7-15(25-16)17(19)22)10-20-8-12-5-6-14(20)11-21(9-12)26(4,23)24/h7,12,14H,5-6,8-11H2,1-4H3,(H2,19,22)/t12-,14-/m1/s1
• InChIKey: JQEOMWUIPDUFJM-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.728107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.262422
• LogD (pH = 7.4): 0.2211999
• Log P: 0.4297258
• 摩尔折射率: 100.3571 cm^3
• 极化性: 39.331444 Å^3
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.17
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 4