(1R,9aR)-1-({4-[(pyrimidin-2-yl)amino]piperidin-1-yl}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 821888
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN1CCC(Nc2ncccn2)CC1)O
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)CN1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C19H31N5O/c25-19(8-3-12-24-11-2-1-5-17(19)24)15-23-13-6-16(7-14-23)22-18-20-9-4-10-21-18/h4,9-10,16-17,25H,1-3,5-8,11-15H2,(H,20,21,22)/t17-,19-/m1/s1
• InChIKey: DVACLYGFTNCZSV-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-({4-[(pyrimidin-2-yl)amino]piperidin-1-yl}methyl)-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-{[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl}-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-{[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl}octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.811279
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.5931487
• LogD (pH = 7.4): -1.8499275
• Log P: 0.8561147
• 摩尔折射率: 101.5376 cm^3
• 极化性: 38.788124 Å^3
• 极化表面积: 64.52 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: 2
• Log P: 1.7
• LOG S: -2.16
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 4