(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 728921
• 分子式: C17H30N4O4S
• 平均质量: 386.5095
• 单一同位素质量: 386.19877646
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc(no1)C(C)C)O)N(C)C
• Canonical SMILES: CC(c1noc(c1)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O)C
• InChI: InChI=1S/C17H30N4O4S/c1-13(2)16-9-15(25-18-16)12-20-7-5-17(22)6-8-21(11-14(17)10-20)26(23,24)19(3)4/h9,13-14,22H,5-8,10-12H2,1-4H3/t14-,17-/m1/s1
• InChIKey: CPXIWMUASQNELP-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-7-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-4a-hydroxy-7-[(3-isopropylisoxazol-5-yl)methyl]-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-sulfonamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.2069705
• LogD (pH = 7.4): -0.7575628
• Log P: -0.569954
• 摩尔折射率: 100.3748 cm^3
• 极化性: 39.601475 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.385188
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: -1.28
• LOG S: -1.23
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6