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

• ChemBase编号: 221177
• 分子式: C21H28BrN3O
• 平均质量: 418.37052
• 单一同位素质量: 417.14157453
• SMILES: n1(c2c(cc1)cc(cc2)Br)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(CCn1ccc2c1ccc(c2)Br)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H28BrN3O/c22-18-6-7-20-16(14-18)8-12-25(20)13-9-21(26)23-15-17-4-3-11-24-10-2-1-5-19(17)24/h6-8,12,14,17,19H,1-5,9-11,13,15H2,(H,23,26)/t17-,19+/m0/s1
• InChIKey: KEEWLCSGAWUNRN-PKOBYXMFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277087
• PubChem CID: 42507307

理论计算性质

• Acid pKa: 15.342698
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.26203617
• LogD (pH = 7.4): 1.5816201
• Log P: 3.6352627
• 摩尔折射率: 109.1494 cm^3
• 极化性: 43.405983 Å^3
• 极化表面积: 37.27 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