(4aR,8aS)-6-benzoyl-1-(2,2-dimethyloxane-4-carbonyl)-decahydro-1,6-naphthyridine

• ChemBase编号: 613339
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(=O)C2CC(OCC2)(C)C)[C@@H]2[C@@H](CN(C(=O)c3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccccc1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C23H32N2O3/c1-23(2)15-18(11-14-28-23)22(27)25-12-6-9-19-16-24(13-10-20(19)25)21(26)17-7-4-3-5-8-17/h3-5,7-8,18-20H,6,9-16H2,1-2H3/t18?,19-,20+/m1/s1
• InChIKey: WWCAGZWXLSRWNO-HUSUDBNBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-benzoyl-1-(2,2-dimethyloxane-4-carbonyl)-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-6-benzoyl-1-(2,2-dimethyloxane-4-carbonyl)-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-6-benzoyl-1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0934408
• LogD (pH = 7.4): 2.0934553
• Log P: 2.0934556
• 摩尔折射率: 109.7456 cm^3
• 极化性: 42.34093 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.17
• LOG S: -3.71
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2