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

• ChemBase编号: 539892
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: N1(C(=O)C2CCCC2)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)C1CCCC1)O
• InChI: InChI=1S/C24H34N2O3/c1-29-22-10-8-19(9-11-22)5-4-14-25-15-12-24(28)13-16-26(18-21(24)17-25)23(27)20-6-2-3-7-20/h4-5,8-11,20-21,28H,2-3,6-7,12-18H2,1H3/b5-4+/t21-,24-/m1/s1
• InChIKey: SZTRHULWCWCOAF-NQSYBFAHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclopentanecarbonyl-7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclopentanecarbonyl-7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclopentylcarbonyl)-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): -0.16263156
• LogD (pH = 7.4): 1.6097963
• Log P: 2.4054487
• 摩尔折射率: 116.4763 cm^3
• 极化性: 45.15241 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: 2.77
• LOG S: -4.47
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5