(1R,5R)-6-(cyclopropylmethyl)-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 485268
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(onc1C)c1cnc(N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H25N5O/c1-13-21-19(25-22-13)16-5-7-18(20-8-16)24-11-15-4-6-17(12-24)23(10-15)9-14-2-3-14/h5,7-8,14-15,17H,2-4,6,9-12H2,1H3/t15-,17-/m1/s1
• InChIKey: UDXZBYMYRRTKSQ-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-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): -0.34609124
• LogD (pH = 7.4): 1.1310178
• Log P: 3.1004007
• 摩尔折射率: 108.7988 cm^3
• 极化性: 37.316345 Å^3
• 极化表面积: 58.29 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: 0
• Log P: 2.98
• LOG S: -3.21
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4