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

• ChemBase编号: 453788
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(Cc3oc(nn3)C3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C19H23N5O2/c25-19(15-2-1-7-20-8-15)24-10-13-3-6-16(11-24)23(9-13)12-17-21-22-18(26-17)14-4-5-14/h1-2,7-8,13-14,16H,3-6,9-12H2/t13-,16-/m1/s1
• InChIKey: UZWWHUNLDUYEOX-CZUORRHYSA-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]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-(pyridin-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6319062
• LogD (pH = 7.4): 0.1258719
• Log P: 0.1527118
• 摩尔折射率: 97.3495 cm^3
• 极化性: 36.51694 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: -0.18
• LOG S: -2.93
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4