(4aS,8aR)-6-(5-chlorothiophene-2-carbonyl)-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 554785
• 分子式: C16H21ClN2O3S
• 平均质量: 356.86754
• 单一同位素质量: 356.09614122
• SMILES: N1(C(=O)c2sc(cc2)Cl)C[C@H]2[C@H](N(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C16H21ClN2O3S/c17-14-4-3-13(23-14)16(22)18-8-6-12-11(10-18)2-5-15(21)19(12)7-1-9-20/h3-4,11-12,20H,1-2,5-10H2/t11-,12+/m0/s1
• InChIKey: ASSREADXVKYPKZ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(5-chlorothiophene-2-carbonyl)-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5-chlorothiophene-2-carbonyl)-1-(3-hydroxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5-chloro-2-thienyl)carbonyl]-1-(3-hydroxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84928286
• LogD (pH = 7.4): 0.8492833
• Log P: 0.8492833
• 摩尔折射率: 89.3045 cm^3
• 极化性: 34.507515 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.9
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4