3-{2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 830567
• 分子式: C12H19N5O2
• 平均质量: 265.31156
• 单一同位素质量: 265.15387487
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C12H19N5O2/c1-16-8-2-3-9(16)7-17(5-4-8)11(18)6-10-13-12(19)15-14-10/h8-9H,2-7H2,1H3,(H2,13,14,15,19)/t8-,9+/m0/s1
• InChIKey: JUUUVQWHWMCYQH-DTWKUNHWSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{2-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]-2-oxoethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.349429
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7607708
• LogD (pH = 7.4): -2.168775
• Log P: -1.3962468
• 摩尔折射率: 68.9222 cm^3
• 极化性: 26.523077 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.2
• LOG S: -1.42
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 2