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

• ChemBase编号: 481220
• 分子式: C19H31N7O2
• 平均质量: 389.49514
• 单一同位素质量: 389.25392327
• SMILES: c1(n(nnn1)CCCC(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C19H31N7O2/c1-14-6-9-24(10-7-14)13-17-21-22-23-25(17)8-2-3-19(28)26-15-4-5-16(26)12-20-18(27)11-15/h14-16H,2-13H2,1H3,(H,20,27)/t15-,16+/m1/s1
• InChIKey: DFECMDRGMNBVNM-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.891688
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8016373
• LogD (pH = 7.4): -0.49076906
• Log P: -0.36573693
• 摩尔折射率: 117.6648 cm^3
• 极化性: 40.35109 Å^3
• 极化表面积: 96.25 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: 1
• Log P: -0.43
• LOG S: -2.98
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 6