N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(1-methyl-1H-1,3-benzodiazol-5-yl)propanamide

• ChemBase编号: 226857
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1cn(c2c1cc(cc2)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: O=C(CCc1ccc2c(c1)ncn2C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H30N4O/c1-24-15-23-18-13-16(7-9-20(18)24)8-10-21(26)22-14-17-5-4-12-25-11-3-2-6-19(17)25/h7,9,13,15,17,19H,2-6,8,10-12,14H2,1H3,(H,22,26)/t17-,19+/m0/s1
• InChIKey: UITRTFADCURFKT-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(1-methyl-1H-1,3-benzodiazol-5-yl)propanamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(1-methyl-1,3-benzodiazol-5-yl)propanamide

登记号

• PubChem SID: 164282767
• PubChem CID: 71754005

理论计算性质

• Acid pKa: 16.019732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2523354
• LogD (pH = 7.4): 0.36149383
• Log P: 2.4213274
• 摩尔折射率: 104.4752 cm^3
• 极化性: 41.641945 Å^3
• 极化表面积: 50.16 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