(2R)-1-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 562292
• 分子式: C15H27N3O2
• 平均质量: 281.39378
• 单一同位素质量: 281.21032712
• SMILES: N1(C[C@]2([C@@H]3N(CCC2)CCCC3)O)[C@@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@H]1CCCN1C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C15H27N3O2/c16-14(19)12-5-3-9-18(12)11-15(20)7-4-10-17-8-2-1-6-13(15)17/h12-13,20H,1-11H2,(H2,16,19)/t12-,13-,15-/m1/s1
• InChIKey: RUCRBEMYFGIZDG-UMVBOHGHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-{[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (2R)-1-{[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.827726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.658193
• LogD (pH = 7.4): -2.1163316
• Log P: 0.10697288
• 摩尔折射率: 78.4056 cm^3
• 极化性: 31.055534 Å^3
• 极化表面积: 69.8 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: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -1.93
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 3