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

• ChemBase编号: 368031
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3oc(nn3)C3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nnc(o1)C1CC1)N(C)C
• InChI: InChI=1S/C16H25N5O2/c1-19(2)16(22)21-8-11-3-6-13(9-21)20(7-11)10-14-17-18-15(23-14)12-4-5-12/h11-13H,3-10H2,1-2H3/t11-,13-/m1/s1
• InChIKey: LJSPJHLWJKEUAK-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-N,N-dimethyl-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): -1.2694365
• LogD (pH = 7.4): -0.40640235
• Log P: -0.3699836
• 摩尔折射率: 87.306 cm^3
• 极化性: 32.872353 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: 0.73
• LOG S: -2.15
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3