(4aR,8aR)-2-cyclopentanecarbonyl-7-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 381075
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(n(cnn1)C(C)C)CN1C[C@H]2[C@](CCN(C(=O)C3CCCC3)C2)(CC1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1nncn1C(C)C)O)C1CCCC1
• InChI: InChI=1S/C20H33N5O2/c1-15(2)25-14-21-22-18(25)13-23-9-7-20(27)8-10-24(12-17(20)11-23)19(26)16-5-3-4-6-16/h14-17,27H,3-13H2,1-2H3/t17-,20-/m1/s1
• InChIKey: AACWKFARSIYPTJ-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclopentanecarbonyl-7-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclopentanecarbonyl-7-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclopentylcarbonyl)-7-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.23527
• LogD (pH = 7.4): -0.12687129
• Log P: -0.055491984
• 摩尔折射率: 106.2566 cm^3
• 极化性: 40.512653 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.68
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4