methyl N-{2-[(4aS,8aR)-2-oxo-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}carbamate

• ChemBase编号: 763229
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: N1([C@H]2[C@H](CN(C(=O)CNC(=O)OC)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: COC(=O)NCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1
• InChI: InChI=1S/C18H25N3O4S/c1-25-18(24)19-11-17(23)20-8-7-15-13(12-20)4-5-16(22)21(15)9-6-14-3-2-10-26-14/h2-3,10,13,15H,4-9,11-12H2,1H3,(H,19,24)/t13-,15+/m0/s1
• InChIKey: NRTTUTDIMRDRDD-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-[(4aS,8aR)-2-oxo-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}carbamate
• IUPAC传统名: methyl N-{2-[(4aS,8aR)-2-oxo-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl}carbamate
• 别名: methyl {2-oxo-2-[(4aS*,8aR*)-2-oxo-1-[2-(2-thienyl)ethyl]octahydro-1,6-naphthyridin-6(2H)-yl]ethyl}carbamate

理论计算性质

JChem

• Acid pKa: 13.514689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38235244
• LogD (pH = 7.4): 0.3823524
• Log P: 0.3823527
• 摩尔折射率: 97.4167 cm^3
• 极化性: 37.720512 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.25
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6