(4aR,8aR)-7-(2,5-dimethylfuran-3-carbonyl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 390472
• 分子式: C17H27N3O5S
• 平均质量: 385.47838
• 单一同位素质量: 385.16714198
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@](CCN(C(=O)c3c(oc(c3)C)C)C2)(CC1)O)N(C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O)C
• InChI: InChI=1S/C17H27N3O5S/c1-12-9-15(13(2)25-12)16(21)19-7-5-17(22)6-8-20(11-14(17)10-19)26(23,24)18(3)4/h9,14,22H,5-8,10-11H2,1-4H3/t14-,17-/m1/s1
• InChIKey: CNYFEMCHWWXIFP-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-(2,5-dimethylfuran-3-carbonyl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-7-(2,5-dimethylfuran-3-carbonyl)-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-7-(2,5-dimethyl-3-furoyl)-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.383507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3334304
• LogD (pH = 7.4): -1.3334291
• Log P: -1.333429
• 摩尔折射率: 98.4043 cm^3
• 极化性: 38.09628 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.74
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 1