(4aR,8aS)-1-(3-ethoxypropyl)-6-[(4-methoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 395592
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccc(cc2)OC)CCC1=O)CCCOCC
• Canonical SMILES: CCOCCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H32N2O3/c1-3-26-14-4-12-23-20-11-13-22(16-18(20)7-10-21(23)24)15-17-5-8-19(25-2)9-6-17/h5-6,8-9,18,20H,3-4,7,10-16H2,1-2H3/t18-,20+/m1/s1
• InChIKey: RXZWHXAHTREYFV-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(3-ethoxypropyl)-6-[(4-methoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(3-ethoxypropyl)-6-[(4-methoxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(3-ethoxypropyl)-6-(4-methoxybenzyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3819356
• LogD (pH = 7.4): 0.3197091
• Log P: 1.6520288
• 摩尔折射率: 104.0838 cm^3
• 极化性: 40.593136 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -1.46
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5