N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 391033
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H30N4O3/c24-19(17-12-16(26-21-17)14-22-8-10-25-11-9-22)20-13-15-4-3-7-23-6-2-1-5-18(15)23/h12,15,18H,1-11,13-14H2,(H,20,24)/t15-,18+/m0/s1
• InChIKey: OLMIXKJRFQDYMA-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-(morpholin-4-ylmethyl)-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.213485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.617144
• LogD (pH = 7.4): -1.0265015
• Log P: 0.87995213
• 摩尔折射率: 100.5803 cm^3
• 极化性: 38.36093 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.89
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5