ethyl (4aS,8aR)-6-{[(4-methylphenyl)methyl]carbamoyl}-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 743088
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: [C@]12(CN(C(=O)NCc3ccc(cc3)C)CC[C@H]1NCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C20H29N3O3/c1-3-26-18(24)20-10-4-11-21-17(20)9-12-23(14-20)19(25)22-13-16-7-5-15(2)6-8-16/h5-8,17,21H,3-4,9-14H2,1-2H3,(H,22,25)/t17-,20+/m1/s1
• InChIKey: HDIFEDVQQKOPSU-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-{[(4-methylphenyl)methyl]carbamoyl}-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-{[(4-methylphenyl)methyl]carbamoyl}-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-{[(4-methylbenzyl)amino]carbonyl}octahydro-1,6-naphthyridine-4a(2H)-carboxylate

理论计算性质

JChem

• Acid pKa: 15.2721815
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3149477
• LogD (pH = 7.4): -0.08195441
• Log P: 1.8259525
• 摩尔折射率: 100.5065 cm^3
• 极化性: 39.21247 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.43
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5