N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 648330
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C19H32N6O/c1-13(2)24(5)11-17-21-22-23-25(17)12-18(26)20-9-8-14-6-7-15-10-16(14)19(15,3)4/h6,13,15-16H,7-12H2,1-5H3,(H,20,26)/t15-,16-/m0/s1
• InChIKey: PVCQUCWVWXVZNN-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.99
• 极化表面积: 75.94 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.446011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3085042
• LogD (pH = 7.4): 1.3101478
• Log P: 1.3635032
• 摩尔折射率: 116.3659 cm^3
• 极化性: 39.578945 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8