1-[(4aR,8aS)-1-(2-methylbenzoyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one

• ChemBase编号: 860141
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: N1(C(=O)c2c(C)cccc2)[C@@H]2[C@@H](CN(C(=O)CCOc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1ccccc1C)CCOc1ccccc1
• InChI: InChI=1S/C25H30N2O3/c1-19-8-5-6-12-22(19)25(29)27-15-7-9-20-18-26(16-13-23(20)27)24(28)14-17-30-21-10-3-2-4-11-21/h2-6,8,10-12,20,23H,7,9,13-18H2,1H3/t20-,23+/m1/s1
• InChIKey: QWBCCBXQLPNYSG-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(2-methylbenzoyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(2-methylbenzoyl)-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• 别名: (4aR*,8aS*)-1-(2-methylbenzoyl)-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): 3.2426353
• LogD (pH = 7.4): 3.2426357
• Log P: 3.2426357
• 摩尔折射率: 117.6406 cm^3
• 极化性: 45.204456 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: 3.46
• LOG S: -4.62
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5