(1S,5R)-3-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 393391
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@@H]2CCC[C@H](C1)C(=O)N2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H26N6O2/c25-16(24-11-14-3-1-4-15(12-24)21-17(14)26)13-22-7-9-23(10-8-22)18-19-5-2-6-20-18/h2,5-6,14-15H,1,3-4,7-13H2,(H,21,26)/t14-,15+/m1/s1
• InChIKey: WQNYQWQYBTZDFI-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-{[4-(2-pyrimidinyl)-1-piperazinyl]acetyl}-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.202933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.85957265
• LogD (pH = 7.4): -0.23740296
• Log P: -0.2193599
• 摩尔折射率: 98.0962 cm^3
• 极化性: 37.255486 Å^3
• 极化表面积: 81.67 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: 0.17
• LOG S: -3.27
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3