(1S,5R)-3-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 415203
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc([nH]c1)CC1CCCC1)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1c[nH]c(n1)CC1CCCC1)C
• InChI: InChI=1S/C22H34N4O/c1-16(2)9-10-26-20-8-7-18(22(26)27)13-25(15-20)14-19-12-23-21(24-19)11-17-5-3-4-6-17/h9,12,17-18,20H,3-8,10-11,13-15H2,1-2H3,(H,23,24)/t18-,20+/m0/s1
• InChIKey: SVRJDHXNAAEJTF-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.259249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3238311
• LogD (pH = 7.4): 2.7399964
• Log P: 2.97716
• 摩尔折射率: 109.3132 cm^3
• 极化性: 42.360565 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.42
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6