(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(pyrimidin-2-yl)-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 756565
• 分子式: C14H23N5O3S
• 平均质量: 341.42912
• 单一同位素质量: 341.15216062
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(c1ncccn1)C2)O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CC[C@]2([C@@H](C1)CN(CC2)c1ncccn1)O)C
• InChI: InChI=1S/C14H23N5O3S/c1-17(2)23(21,22)19-9-5-14(20)4-8-18(10-12(14)11-19)13-15-6-3-7-16-13/h3,6-7,12,20H,4-5,8-11H2,1-2H3/t12-,14-/m1/s1
• InChIKey: HSSFMQXSXUONEX-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.383514
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3096963
• LogD (pH = 7.4): -1.3074982
• Log P: -1.3074701
• 摩尔折射率: 87.7586 cm^3
• 极化性: 34.17305 Å^3
• 极化表面积: 89.87 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: -0.77
• LOG S: -2.34
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 1