(4aS,8aR)-6-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 353515
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: c1(C(=O)N2C[C@]3(C(=O)O)[C@@H](CC2)NCCC3)cc(oc1C)C(C)C
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C18H26N2O4/c1-11(2)14-9-13(12(3)24-14)16(21)20-8-5-15-18(10-20,17(22)23)6-4-7-19-15/h9,11,15,19H,4-8,10H2,1-3H3,(H,22,23)/t15-,18+/m1/s1
• InChIKey: ZZGVXNURQXNIBI-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-(5-isopropyl-2-methylfuran-3-carbonyl)-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-(5-isopropyl-2-methyl-3-furoyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4847999
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.99862087
• LogD (pH = 7.4): -0.9956939
• Log P: -0.99546033
• 摩尔折射率: 90.2405 cm^3
• 极化性: 34.44672 Å^3
• 极化表面积: 82.78 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: 5
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.68
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 3