N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-methoxyethyl)-1H-indole-2-carboxamide

• ChemBase编号: 226621
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(n(c2c(c1)cccc2)CCOC)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COCCn1c(cc2c1cccc2)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H31N3O2/c1-27-14-13-25-20-10-3-2-7-17(20)15-21(25)22(26)23-16-18-8-6-12-24-11-5-4-9-19(18)24/h2-3,7,10,15,18-19H,4-6,8-9,11-14,16H2,1H3,(H,23,26)/t18-,19+/m0/s1
• InChIKey: IQESZOJWPAMFSI-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-methoxyethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-methoxyethyl)indole-2-carboxamide

登记号

• PubChem SID: 164282531
• PubChem CID: 71753779

理论计算性质

• Acid pKa: 15.881865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.69660854
• LogD (pH = 7.4): 0.60750794
• Log P: 2.6821227
• 摩尔折射率: 108.9198 cm^3
• 极化性: 43.005238 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 6
• 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