(4aR,8aR)-2-cyclobutanecarbonyl-7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 734205
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)C/C=C/c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O
• InChI: InChI=1S/C23H32N2O3/c1-28-21-9-7-18(8-10-21)4-3-13-24-14-11-23(27)12-15-25(17-20(23)16-24)22(26)19-5-2-6-19/h3-4,7-10,19-20,27H,2,5-6,11-17H2,1H3/b4-3+/t20-,23-/m1/s1
• InChIKey: WAHIXZMBTDHGBH-WWMDKCPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.60719967
• LogD (pH = 7.4): 1.1652277
• Log P: 1.9608799
• 摩尔折射率: 111.8753 cm^3
• 极化性: 43.309875 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.89
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5