(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 858129
• 分子式: C16H25N5O4
• 平均质量: 351.4008
• 单一同位素质量: 351.19065431
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C(=O)Cc1nonc1C)C2)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O)Cc1nonc1C
• InChI: InChI=1S/C16H25N5O4/c1-11-13(18-25-17-11)8-14(22)20-6-4-16(24)5-7-21(10-12(16)9-20)15(23)19(2)3/h12,24H,4-10H2,1-3H3/t12-,16-/m1/s1
• InChIKey: VFOVBLKITIDDBN-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]octahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• 极化性: 34.016315 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.386789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1590962
• LogD (pH = 7.4): -2.159096
• Log P: -2.159096
• 摩尔折射率: 90.534 cm^3

Provided by Chembridge

• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.34