(4aR,8aS)-1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-6-(2-phenylethyl)-decahydro-1,6-naphthyridine

• ChemBase编号: 709897
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: N1(C(=O)C2Oc3c(OC2)cccc3)[C@@H]2[C@@H](CN(CC2)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)CCc1ccccc1)C1COc2c(O1)cccc2
• InChI: InChI=1S/C25H30N2O3/c28-25(24-18-29-22-10-4-5-11-23(22)30-24)27-14-6-9-20-17-26(16-13-21(20)27)15-12-19-7-2-1-3-8-19/h1-5,7-8,10-11,20-21,24H,6,9,12-18H2/t20-,21+,24?/m1/s1
• InChIKey: PSBWLZAYCKPSDO-JBAPTLGWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-6-(2-phenylethyl)-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-6-(2-phenylethyl)-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-6-(2-phenylethyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 12.661612
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.04132765
• LogD (pH = 7.4): 1.3397822
• Log P: 3.3070273
• 摩尔折射率: 116.5654 cm^3
• 极化性: 45.690197 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.23
• LOG S: -3.45
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4