(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 769005
• 分子式: C16H28N6O4S
• 平均质量: 400.49632
• 单一同位素质量: 400.18927441
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)C(=O)CCCn1ncnc1)O)N(C)C
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O)CCCn1cncn1
• InChI: InChI=1S/C16H28N6O4S/c1-19(2)27(25,26)22-9-6-16(24)5-8-20(10-14(16)11-22)15(23)4-3-7-21-13-17-12-18-21/h12-14,24H,3-11H2,1-2H3/t14-,16-/m1/s1
• InChIKey: OCHPLLCCTCRYPI-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.383539
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.785629
• LogD (pH = 7.4): -2.7853856
• Log P: -2.7853825
• 摩尔折射率: 111.9518 cm^3
• 极化性: 39.381874 Å^3
• 极化表面积: 111.87 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: -2.74
• LOG S: -1.09
• 极化表面积: 111.87 Å^2
• 可自由旋转的化学键: 4