(4aR,8aR)-2-methanesulfonyl-7-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 542685
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1C[C@H]2[C@@](CC1)(CCN(S(=O)(=O)C)C2)O
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C17H27N5O3S/c1-18-15-13-4-3-5-14(13)19-16(20-15)21-8-6-17(23)7-9-22(26(2,24)25)11-12(17)10-21/h12,23H,3-11H2,1-2H3,(H,18,19,20)/t12-,17-/m1/s1
• InChIKey: LCFCJBVNLRRABF-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-methanesulfonyl-7-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-methanesulfonyl-7-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.383649
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9103822
• LogD (pH = 7.4): -0.5929758
• Log P: -0.3499306
• 摩尔折射率: 102.1552 cm^3
• 极化性: 38.42529 Å^3
• 极化表面积: 98.66 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: 5
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.11
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 2