(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[2-(thiophen-3-yl)acetyl]-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 632980
• 分子式: C16H25N3O4S2
• 平均质量: 387.5174
• 单一同位素质量: 387.1286483
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C(=O)Cc1cscc1)C2)O)N(C)C
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O)Cc1cscc1
• InChI: InChI=1S/C16H25N3O4S2/c1-17(2)25(22,23)19-7-5-16(21)4-6-18(10-14(16)11-19)15(20)9-13-3-8-24-12-13/h3,8,12,14,21H,4-7,9-11H2,1-2H3/t14-,16-/m1/s1
• InChIKey: APVKBZTVVSQGHU-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.383539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1121912
• LogD (pH = 7.4): -1.1121899
• Log P: -1.1121898
• 摩尔折射率: 96.7487 cm^3
• 极化性: 38.387028 Å^3
• 极化表面积: 81.16 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: 4
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.65
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 2