ethyl (4aS,8aR)-6-(4-propylpyrimidine-5-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 450188
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: [C@]12(CN(C(=O)c3c(ncnc3)CCC)CC[C@H]1NCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1cncnc1CCC
• InChI: InChI=1S/C19H28N4O3/c1-3-6-15-14(11-20-13-22-15)17(24)23-10-7-16-19(12-23,8-5-9-21-16)18(25)26-4-2/h11,13,16,21H,3-10,12H2,1-2H3/t16-,19+/m1/s1
• InChIKey: JBARVQZIEFXJME-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-(4-propylpyrimidine-5-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-(4-propylpyrimidine-5-carbonyl)-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-[(4-propyl-5-pyrimidinyl)carbonyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.94
• 极化表面积: 84.42 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2358608
• LogD (pH = 7.4): -1.0028905
• Log P: 0.9050663
• 摩尔折射率: 98.4335 cm^3
• 极化性: 37.941956 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6