(4aR,8aR)-7-[2-(benzyloxy)ethyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 475066
• 分子式: C19H31N3O4S
• 平均质量: 397.53214
• 单一同位素质量: 397.20352749
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)CCOCc1ccccc1)O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CC[C@]2([C@@H](C1)CN(CC2)CCOCc1ccccc1)O)C
• InChI: InChI=1S/C19H31N3O4S/c1-20(2)27(24,25)22-11-9-19(23)8-10-21(14-18(19)15-22)12-13-26-16-17-6-4-3-5-7-17/h3-7,18,23H,8-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: XYZULNZUSYXFNN-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.385222
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6157157
• LogD (pH = 7.4): -0.8714554
• Log P: -0.27636832
• 摩尔折射率: 106.3059 cm^3
• 极化性: 42.497257 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.06
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5