(4aR,8aR)-2-(5-chlorothiophene-2-carbonyl)-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 502946
• 分子式: C14H19ClN2O4S2
• 平均质量: 378.89466
• 单一同位素质量: 378.04747678
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@](CCN(C(=O)c3sc(cc3)Cl)C2)(CC1)O)C
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C14H19ClN2O4S2/c1-23(20,21)17-7-5-14(19)4-6-16(8-10(14)9-17)13(18)11-2-3-12(15)22-11/h2-3,10,19H,4-9H2,1H3/t10-,14-/m1/s1
• InChIKey: AIVGOLZTCCGOQF-QMTHXVAHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-(5-chlorothiophene-2-carbonyl)-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-(5-chlorothiophene-2-carbonyl)-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[(5-chloro-2-thienyl)carbonyl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.383639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18117288
• LogD (pH = 7.4): -0.1811729
• Log P: -0.18117286
• 摩尔折射率: 87.878 cm^3
• 极化性: 35.02511 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.84
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 1