(1S,5R)-6-methyl-3-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 702433
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C17H27N7O2/c1-21-14-3-2-13(16(21)25)10-23(11-14)17(26)15-12-24(20-19-15)9-8-22-6-4-18-5-7-22/h12-14,18H,2-11H2,1H3/t13-,14+/m0/s1
• InChIKey: AAXZMLUDMCRAKR-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-({1-[2-(1-piperazinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.202129
• LogD (pH = 7.4): -2.8797204
• Log P: -1.0555413
• 摩尔折射率: 108.1374 cm^3
• 极化性: 36.94364 Å^3
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.54
• LOG S: -0.98
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 4