(4aR,8aR)-2-(4-cyclopentylpyrimidin-2-yl)-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 462921
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(c1nc(C3CCCC3)ccn1)C2)O)N1CCCC1
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)c1nccc(n1)C1CCCC1)O)N1CCCC1
• InChI: InChI=1S/C22H33N5O2/c28-21(25-11-3-4-12-25)27-14-9-22(29)8-13-26(15-18(22)16-27)20-23-10-7-19(24-20)17-5-1-2-6-17/h7,10,17-18,29H,1-6,8-9,11-16H2/t18-,22-/m1/s1
• InChIKey: YLWFNKYTVUXIGV-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-(4-cyclopentylpyrimidin-2-yl)-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-(4-cyclopentylpyrimidin-2-yl)-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(4-cyclopentylpyrimidin-2-yl)-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5169876
• LogD (pH = 7.4): 1.5259851
• Log P: 1.5261012
• 摩尔折射率: 112.7933 cm^3
• 极化性: 42.814903 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.89
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2