3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 495001
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1c([nH]nc1CCC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)N
• Canonical SMILES: Nc1[nH]nc(n1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C21H30N6O/c22-21-23-19(24-25-21)10-11-20(28)27-14-17-8-9-18(27)15-26(13-17)12-4-7-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2,(H3,22,23,24,25)/t17-,18+/m0/s1
• InChIKey: AWELERZMKYNXMV-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: 3-{3-oxo-3-[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propyl}-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• Acid pKa: 8.3899555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0668616
• LogD (pH = 7.4): 0.48358315
• Log P: 1.3098507
• 摩尔折射率: 112.0666 cm^3
• 极化性: 42.123615 Å^3
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.72
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 7