1-[(4aR,8aR)-6-(propane-2-sulfonyl)-decahydro-1,6-naphthyridin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 336345
• 分子式: C19H30N2O3S2
• 平均质量: 398.5831
• 单一同位素质量: 398.16978483
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](N(C(=O)CCCc3sccc3)CCC2)CC1)C(C)C
• Canonical SMILES: O=C(N1CCC[C@H]2[C@H]1CCN(C2)S(=O)(=O)C(C)C)CCCc1cccs1
• InChI: InChI=1S/C19H30N2O3S2/c1-15(2)26(23,24)20-12-10-18-16(14-20)6-4-11-21(18)19(22)9-3-7-17-8-5-13-25-17/h5,8,13,15-16,18H,3-4,6-7,9-12,14H2,1-2H3/t16-,18-/m1/s1
• InChIKey: JFHGPTVGJSDZDH-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-6-(propane-2-sulfonyl)-decahydro-1,6-naphthyridin-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-6-(propane-2-sulfonyl)-octahydro-1,6-naphthyridin-1-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: (4aR*,8aR*)-6-(isopropylsulfonyl)-1-[4-(2-thienyl)butanoyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3302817
• LogD (pH = 7.4): 2.3302824
• Log P: 2.3302824
• 摩尔折射率: 105.2512 cm^3
• 极化性: 41.696613 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -4.26
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4