3-(5-methyl-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: 685575
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: N1(C(=O)CCc2nc([nH]n2)C)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H31N5O/c1-17-23-21(25-24-17)11-12-22(28)27-15-19-9-10-20(27)16-26(14-19)13-5-8-18-6-3-2-4-7-18/h2-4,6-7,19-20H,5,8-16H2,1H3,(H,23,24,25)/t19-,20+/m0/s1
• InChIKey: RITAUXPLSDPVTR-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-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-methyl-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: (1S*,5R*)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 8.884958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7421814
• LogD (pH = 7.4): 0.7963293
• Log P: 1.9777472
• 摩尔折射率: 112.3336 cm^3
• 极化性: 42.751415 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 2.55
• LOG S: -4.16
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7