(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 434911
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@@](CCN(C(=O)c3oc(cc3)CSC)C2)(CC1)O
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C18H27N3O4S/c1-19(2)17(23)21-9-7-18(24)6-8-20(10-13(18)11-21)16(22)15-5-4-14(25-15)12-26-3/h4-5,13,24H,6-12H2,1-3H3/t13-,18-/m1/s1
• InChIKey: ZFWWGEPBZPXPPS-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-{5-[(methylthio)methyl]-2-furoyl}octahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.386754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5499582
• LogD (pH = 7.4): -0.549958
• Log P: -0.54995793
• 摩尔折射率: 101.8104 cm^3
• 极化性: 38.614655 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.44
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 3