N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 227653
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1c2cc(C(=O)NC[C@H]3[C@@H]4N(CCC3)CCCC4)ccc2OCC1=O
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H25N3O3/c23-18-12-25-17-7-6-13(10-15(17)21-18)19(24)20-11-14-4-3-9-22-8-2-1-5-16(14)22/h6-7,10,14,16H,1-5,8-9,11-12H2,(H,20,24)(H,21,23)/t14-,16+/m0/s1
• InChIKey: KQQQOQSNCHKHQS-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-oxo-2,4-dihydro-1,4-benzoxazine-6-carboxamide

登记号

• PubChem SID: 164283563
• PubChem CID: 71754778

理论计算性质

• Acid pKa: 11.471495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.100956
• LogD (pH = 7.4): -0.7699812
• Log P: 1.2680271
• 摩尔折射率: 96.7827 cm^3
• 极化性: 36.48544 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 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