(4aR,8aR)-2-cyclobutanecarbonyl-7-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 454505
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nc(nn1C)C)CN1C[C@H]2[C@](CCN(C(=O)C3CCC3)C2)(CC1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1nc(nn1C)C)O)C1CCC1
• InChI: InChI=1S/C18H29N5O2/c1-13-19-16(21(2)20-13)12-22-8-6-18(25)7-9-23(11-15(18)10-22)17(24)14-4-3-5-14/h14-15,25H,3-12H2,1-2H3/t15-,18-/m1/s1
• InChIKey: LBAOKRLRJYTFOO-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(dimethyl-1,2,4-triazol-3-yl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-[(1,3-dimethyl-1H-1,2,4-triazol-5-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): -1.3339064
• LogD (pH = 7.4): -0.32951915
• Log P: -0.27581453
• 摩尔折射率: 107.1224 cm^3
• 极化性: 36.753944 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.77
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3