1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 386180
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c20-17(23)19(8-9-19)18(24)22-12-15-6-7-16(22)13-21(11-15)10-14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H2,20,23)/t15-,16+/m0/s1
• InChIKey: ZBUAOLCCPDSXIR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.994618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.710216
• LogD (pH = 7.4): 0.009119661
• Log P: 1.2793032
• 摩尔折射率: 92.183 cm^3
• 极化性: 36.023144 Å^3
• 极化表面积: 66.64 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: 3
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.96
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4