(4aR,8aR)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 567003
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(Cc1c3c(non3)ccc1)C2)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cccc2c1non2)O)N(C)C
• InChI: InChI=1S/C18H25N5O3/c1-21(2)17(24)23-9-7-18(25)6-8-22(11-14(18)12-23)10-13-4-3-5-15-16(13)20-26-19-15/h3-5,14,25H,6-12H2,1-2H3/t14-,18-/m1/s1
• InChIKey: GXBLSNIEJVCSQW-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.388443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.045087
• LogD (pH = 7.4): -1.280271
• Log P: -0.25190008
• 摩尔折射率: 97.6402 cm^3
• 极化性: 38.114388 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.35
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 2