(4aS,8aS)-2-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-7-(propan-2-yl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 468169
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(c1c(nc(nc1)C1CC1)C)N1C[C@H]2[C@@](CC1)(CCN(C2)C(C)C)O
• Canonical SMILES: CC(N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1cnc(nc1C)C1CC1)O)C
• InChI: InChI=1S/C20H30N4O2/c1-13(2)23-8-6-20(26)7-9-24(12-16(20)11-23)19(25)17-10-21-18(15-4-5-15)22-14(17)3/h10,13,15-16,26H,4-9,11-12H2,1-3H3/t16-,20-/m0/s1
• InChIKey: DTPWKIAEDGROLF-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-7-(propan-2-yl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-7-isopropyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-[(2-cyclopropyl-4-methylpyrimidin-5-yl)carbonyl]-7-isopropyloctahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7819238
• LogD (pH = 7.4): -1.1178483
• Log P: 0.47192204
• 摩尔折射率: 101.598 cm^3
• 极化性: 38.81283 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.07
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3