3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 714896
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)C(=O)CCc1nc([nH]n1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H29N5O2/c1-13-19-17(21-20-13)4-5-18(24)23-11-14-2-3-16(23)12-22(10-14)15-6-8-25-9-7-15/h14-16H,2-12H2,1H3,(H,19,20,21)/t14-,16+/m0/s1
• InChIKey: CENJUFQBBWNWGU-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 8.983916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3482182
• LogD (pH = 7.4): -1.9733728
• Log P: -0.7198416
• 摩尔折射率: 96.8405 cm^3
• 极化性: 36.904446 Å^3
• 极化表面积: 74.35 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: 1.89
• LOG S: -3.35
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4