1-[(4aR,8aR)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 511478
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c12c(nsn1)ccc(c2)CN1C[C@H]2[C@](CCN(C2)C(=O)COC)(CC1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc2c(c1)nsn2)O
• InChI: InChI=1S/C18H24N4O3S/c1-25-12-17(23)22-7-5-18(24)4-6-21(10-14(18)11-22)9-13-2-3-15-16(8-13)20-26-19-15/h2-3,8,14,24H,4-7,9-12H2,1H3/t14-,18-/m1/s1
• InChIKey: FGPXKTVBJUYIDO-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-(2,1,3-benzothiadiazol-5-ylmethyl)-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388573
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9352683
• LogD (pH = 7.4): -0.22766787
• Log P: 0.25377816
• 摩尔折射率: 100.0291 cm^3
• 极化性: 39.49569 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.43
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4