(4aS,8aR)-1-butyl-6-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 699635
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1([C@H]2[C@H](CN(Cc3nc([nH]c3)CC3CCCC3)CC2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C22H36N4O/c1-2-3-11-26-20-10-12-25(15-18(20)8-9-22(26)27)16-19-14-23-21(24-19)13-17-6-4-5-7-17/h14,17-18,20H,2-13,15-16H2,1H3,(H,23,24)/t18-,20+/m0/s1
• InChIKey: WDJKKTVRVHIVBS-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-6-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.259266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6199292
• LogD (pH = 7.4): 2.229198
• Log P: 2.7074084
• 摩尔折射率: 108.8863 cm^3
• 极化性: 42.60077 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.38
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7