(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-(propan-2-yl)carbamate

• ChemBase编号: 184017
• 分子式: C14H26N2O2
• 平均质量: 254.36844
• 单一同位素质量: 254.19942808
• SMILES: N12[C@@H]([C@H](COC(=O)NC(C)C)CCC1)CCCC2
• Canonical SMILES: CC(NC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C14H26N2O2/c1-11(2)15-14(17)18-10-12-6-5-9-16-8-4-3-7-13(12)16/h11-13H,3-10H2,1-2H3,(H,15,17)/t12-,13+/m0/s1
• InChIKey: QUWPUBWSXRWEDK-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-(propan-2-yl)carbamate
• IUPAC传统名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-isopropylcarbamate

登记号

• PubChem SID: 164239927
• PubChem CID: 11872714

理论计算性质

• Acid pKa: 15.726003
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3037647
• LogD (pH = 7.4): 0.117778316
• Log P: 2.0251586
• 摩尔折射率: 72.1361 cm^3
• 极化性: 28.48516 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds