5-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 716767
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=c1cc(CN2C[C@@H]3CC[C@H](C2)N(C3)CC2CC2)[nH]c2n1ncn2
• InChI: InChI=1S/C17H24N6O/c24-16-5-14(20-17-18-11-19-23(16)17)9-21-6-13-3-4-15(10-21)22(8-13)7-12-1-2-12/h5,11-13,15H,1-4,6-10H2,(H,18,19,20)/t13-,15+/m0/s1
• InChIKey: CIHVVNBKGXAOKY-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 5-{[(1S*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.435894
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.531283
• LogD (pH = 7.4): -0.47961354
• Log P: 0.9066157
• 摩尔折射率: 95.1241 cm^3
• 极化性: 34.979057 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 1.25
• LOG S: -1.65
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 4