1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 393944
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1c(noc1CCC(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2)c1ccncc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C21H27N5O2/c27-20(6-5-19-23-21(24-28-19)17-7-9-22-10-8-17)26-13-16-3-4-18(14-26)25(12-16)11-15-1-2-15/h7-10,15-16,18H,1-6,11-14H2/t16-,18-/m1/s1
• InChIKey: FMVMESGETQWCBG-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-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): -1.6427904
• LogD (pH = 7.4): -0.09629212
• Log P: 1.7461187
• 摩尔折射率: 116.6914 cm^3
• 极化性: 41.155968 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.06
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6