N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(4-oxo-1,4-dihydroquinolin-1-yl)propanamide

• ChemBase编号: 226959
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: n1(c2c(c(=O)cc1)cccc2)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(CCn1ccc(=O)c2c1cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H29N3O2/c26-21-10-14-25(20-9-2-1-7-18(20)21)15-11-22(27)23-16-17-6-5-13-24-12-4-3-8-19(17)24/h1-2,7,9-10,14,17,19H,3-6,8,11-13,15-16H2,(H,23,27)/t17-,19+/m0/s1
• InChIKey: KSSQWALICRYGKV-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(4-oxo-1,4-dihydroquinolin-1-yl)propanamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(4-oxoquinolin-1-yl)propanamide

登记号

• PubChem SID: 164282869
• PubChem CID: 71754103

理论计算性质

• Acid pKa: 15.755013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0168443
• LogD (pH = 7.4): 0.3030421
• Log P: 2.3566887
• 摩尔折射率: 108.7389 cm^3
• 极化性: 41.28801 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 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