(4aR,8aR)-2-cyclopentanecarbonyl-7-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 691445
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)CCn1c(ncc1)C)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)CCn1ccnc1C)O)C1CCCC1
• InChI: InChI=1S/C20H32N4O2/c1-16-21-8-11-23(16)13-12-22-9-6-20(26)7-10-24(15-18(20)14-22)19(25)17-4-2-3-5-17/h8,11,17-18,26H,2-7,9-10,12-15H2,1H3/t18-,20-/m1/s1
• InChIKey: FVBSXIRMPGLKRZ-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclopentanecarbonyl-7-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclopentanecarbonyl-7-[2-(2-methylimidazol-1-yl)ethyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclopentylcarbonyl)-7-[2-(2-methyl-1H-imidazol-1-yl)ethyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3338993
• LogD (pH = 7.4): -1.0861803
• Log P: 0.25872272
• 摩尔折射率: 101.4631 cm^3
• 极化性: 39.465336 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.38
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4