N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase编号: 552702
• 分子式: C21H34N6O
• 平均质量: 386.53426
• 单一同位素质量: 386.27940974
• SMILES: c1(n(nnn1)CCCC(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C21H34N6O/c1-16-7-11-26(12-8-16)15-20-23-24-25-27(20)10-2-3-21(28)22-9-6-19-14-17-4-5-18(19)13-17/h4-5,16-19H,2-3,6-15H2,1H3,(H,22,28)/t17-,18+,19-/m1/s1
• InChIKey: GXFMMWVTHMBAFY-CEXWTWQISA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanamide

理论计算性质

JChem

• Acid pKa: 15.541526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27387083
• LogD (pH = 7.4): 1.584739
• Log P: 1.709771
• 摩尔折射率: 124.5864 cm^3
• 极化性: 42.532974 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.95
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 9