N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(1-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 226488
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(Cc1cn(c2c1cccc2)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H29N3O/c1-23-15-17(18-8-2-3-10-20(18)23)13-21(25)22-14-16-7-6-12-24-11-5-4-9-19(16)24/h2-3,8,10,15-16,19H,4-7,9,11-14H2,1H3,(H,22,25)/t16-,19+/m0/s1
• InChIKey: AGSJBISGMNWMFR-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(1-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(1-methylindol-3-yl)acetamide

登记号

• PubChem SID: 164282398
• PubChem CID: 71753653

理论计算性质

• Acid pKa: 16.126198
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5839641
• LogD (pH = 7.4): 0.7356198
• Log P: 2.7892625
• 摩尔折射率: 102.0502 cm^3
• 极化性: 40.70733 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 4
• 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