(1R,5R)-N,N-dimethyl-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 500660
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3oc(nn3)c3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nnc(o1)c1ccccc1)N(C)C
• InChI: InChI=1S/C19H25N5O2/c1-22(2)19(25)24-11-14-8-9-16(12-24)23(10-14)13-17-20-21-18(26-17)15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3/t14-,16-/m1/s1
• InChIKey: PSLVCSBFBORSCF-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.66989994
• LogD (pH = 7.4): 0.6305339
• Log P: 0.75192565
• 摩尔折射率: 110.5677 cm^3
• 极化性: 38.389256 Å^3
• 极化表面积: 65.71 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: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.11
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3