(4aS,8aR)-1-(2-methylpropyl)-2-oxo-N-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridine-6-carboxamide

• ChemBase编号: 479236
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1([C@H]2[C@H](CN(C(=O)NCc3sccc3)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)NCc1cccs1)C
• InChI: InChI=1S/C18H27N3O2S/c1-13(2)11-21-16-7-8-20(12-14(16)5-6-17(21)22)18(23)19-10-15-4-3-9-24-15/h3-4,9,13-14,16H,5-8,10-12H2,1-2H3,(H,19,23)/t14-,16+/m0/s1
• InChIKey: KYTDFJDIFCQKND-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-methylpropyl)-2-oxo-N-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridine-6-carboxamide
• IUPAC传统名: (4aS,8aR)-1-(2-methylpropyl)-2-oxo-N-(thiophen-2-ylmethyl)-hexahydro-3H-1,6-naphthyridine-6-carboxamide
• 别名: (4aS*,8aR*)-1-isobutyl-2-oxo-N-(2-thienylmethyl)octahydro-1,6-naphthyridine-6(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.1330385
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7141165
• LogD (pH = 7.4): 1.7141173
• Log P: 1.7141173
• 摩尔折射率: 95.4418 cm^3
• 极化性: 36.878498 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.82
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4