(4aR,8aR)-2-cyclopentanecarbonyl-7-(2-phenoxyethyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 747617
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)CCOc1ccccc1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)CCOc1ccccc1)O)C1CCCC1
• InChI: InChI=1S/C22H32N2O3/c25-21(18-6-4-5-7-18)24-13-11-22(26)10-12-23(16-19(22)17-24)14-15-27-20-8-2-1-3-9-20/h1-3,8-9,18-19,26H,4-7,10-17H2/t19-,22-/m1/s1
• InChIKey: LNKBFVNDZINUEH-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclopentanecarbonyl-7-(2-phenoxyethyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclopentanecarbonyl-7-(2-phenoxyethyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclopentylcarbonyl)-7-(2-phenoxyethyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91381544
• LogD (pH = 7.4): 0.85180557
• Log P: 1.8727807
• 摩尔折射率: 105.6341 cm^3
• 极化性: 41.63816 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: 2.49
• LOG S: -4.04
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5