6-[(4aR,8aR)-7-cyclopentanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]pyridine-2-carboxamide

• ChemBase编号: 723898
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(c1nc(C(=O)N)ccc1)C2)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)c1cccc(n1)C(=O)N)O)C1CCCC1
• InChI: InChI=1S/C20H28N4O3/c21-18(25)16-6-3-7-17(22-16)23-10-8-20(27)9-11-24(13-15(20)12-23)19(26)14-4-1-2-5-14/h3,6-7,14-15,27H,1-2,4-5,8-13H2,(H2,21,25)/t15-,20-/m1/s1
• InChIKey: SCHNUKZAWPHBIC-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4aR,8aR)-7-cyclopentanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]pyridine-2-carboxamide
• IUPAC传统名: 6-[(4aR,8aR)-7-cyclopentanecarbonyl-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]pyridine-2-carboxamide
• 别名: 6-[(4aR*,8aR*)-7-(cyclopentylcarbonyl)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.010503
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7326837
• LogD (pH = 7.4): 0.7331214
• Log P: 0.733127
• 摩尔折射率: 102.4434 cm^3
• 极化性: 38.868458 Å^3
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.76
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 3