(4aR,8aR)-7-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 753883
• 分子式: C19H28FN3O3S
• 平均质量: 397.5073232
• 单一同位素质量: 397.18354099
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)C/C=C/c1ccc(F)cc1)O)N(C)C
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C19H28FN3O3S/c1-21(2)27(25,26)23-13-10-19(24)9-12-22(14-17(19)15-23)11-3-4-16-5-7-18(20)8-6-16/h3-8,17,24H,9-15H2,1-2H3/b4-3+/t17-,19-/m1/s1
• InChIKey: LBTHZSRKBITBCP-JFZXIXNHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-7-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-7-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.385193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4453746
• LogD (pH = 7.4): 0.18224637
• Log P: 0.52322483
• 摩尔折射率: 105.7974 cm^3
• 极化性: 41.309624 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.6
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3