1-[(4aR,8aS)-1-(4-tert-butylbenzoyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one

• ChemBase编号: 700413
• 分子式: C28H36N2O3
• 平均质量: 448.59704
• 单一同位素质量: 448.27259302
• SMILES: N1(C(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2[C@@H](CN(C(=O)CCOc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1ccc(cc1)C(C)(C)C)CCOc1ccccc1
• InChI: InChI=1S/C28H36N2O3/c1-28(2,3)23-13-11-21(12-14-23)27(32)30-17-7-8-22-20-29(18-15-25(22)30)26(31)16-19-33-24-9-5-4-6-10-24/h4-6,9-14,22,25H,7-8,15-20H2,1-3H3/t22-,25+/m1/s1
• InChIKey: FZLCSFRWTVQFNR-RDGATRHJSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(4-tert-butylbenzoyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(4-tert-butylbenzoyl)-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• 别名: (4aR*,8aS*)-1-(4-tert-butylbenzoyl)-6-(3-phenoxypropanoyl)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): 4.27427
• LogD (pH = 7.4): 4.2742705
• Log P: 4.2742705
• 摩尔折射率: 131.2653 cm^3
• 极化性: 50.7285 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.78
• LOG S: -5.95
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6