1-{2-[(4aR,8aR)-4a-hydroxy-7-(pyrimidin-2-yl)-decahydro-2,7-naphthyridin-2-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 680695
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(c2ncccn2)C[C@@H]2[C@](CC1)(CCN(C2)CCN1C(=O)CCC1)O
• Canonical SMILES: O=C1CCCN1CCN1CC[C@@]2([C@H](C1)CN(CC2)c1ncccn1)O
• InChI: InChI=1S/C18H27N5O2/c24-16-3-1-8-22(16)12-11-21-9-4-18(25)5-10-23(14-15(18)13-21)17-19-6-2-7-20-17/h2,6-7,15,25H,1,3-5,8-14H2/t15-,18-/m1/s1
• InChIKey: MPTWGQDJYRUPJK-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4aR,8aR)-4a-hydroxy-7-(pyrimidin-2-yl)-decahydro-2,7-naphthyridin-2-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[(4aR,8aR)-4a-hydroxy-7-(pyrimidin-2-yl)-hexahydro-1H-2,7-naphthyridin-2-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[(4aR*,8aR*)-4a-hydroxy-7-pyrimidin-2-yloctahydro-2,7-naphthyridin-2(1H)-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.388585
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0564287
• LogD (pH = 7.4): -1.2867652
• Log P: -0.5481591
• 摩尔折射率: 96.5039 cm^3
• 极化性: 36.649338 Å^3
• 极化表面积: 72.8 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: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.28
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4