1-[(4aS,8aS)-7-cyclopentanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 790226
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C(=O)Cn1c(ncc1)C)C2)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCCC1)O)Cn1ccnc1C
• InChI: InChI=1S/C20H30N4O3/c1-15-21-8-11-22(15)14-18(25)23-9-6-20(27)7-10-24(13-17(20)12-23)19(26)16-4-2-3-5-16/h8,11,16-17,27H,2-7,9-10,12-14H2,1H3/t17-,20-/m1/s1
• InChIKey: UMRDYZURLBJVGQ-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-7-cyclopentanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-7-cyclopentanecarbonyl-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-(2-methylimidazol-1-yl)ethanone
• 别名: (4aS*,8aS*)-2-(cyclopentylcarbonyl)-7-[(2-methyl-1H-imidazol-1-yl)acetyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6448613
• LogD (pH = 7.4): -0.8599202
• Log P: -0.64152896
• 摩尔折射率: 101.1442 cm^3
• 极化性: 39.258198 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.41
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3