1-[(4aR,8aS)-1-(cyclohex-1-ene-1-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one

• ChemBase编号: 682472
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1(C(=O)C2=CCCCC2)[C@@H]2[C@@H](CN(C(=O)CCOc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)C1=CCCCC1)CCOc1ccccc1
• InChI: InChI=1S/C24H32N2O3/c27-23(14-17-29-21-11-5-2-6-12-21)25-16-13-22-20(18-25)10-7-15-26(22)24(28)19-8-3-1-4-9-19/h2,5-6,8,11-12,20,22H,1,3-4,7,9-10,13-18H2/t20-,22+/m1/s1
• InChIKey: DZPVAFVGOHIOIX-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(cyclohex-1-ene-1-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(cyclohex-1-ene-1-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• 别名: (4aR*,8aS*)-1-(1-cyclohexen-1-ylcarbonyl)-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): 2.838925
• LogD (pH = 7.4): 2.83893
• Log P: 2.83893
• 摩尔折射率: 114.007 cm^3
• 极化性: 44.142467 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.93
• LOG S: -4.39
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5