N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-chloro-1-(2-methoxyethyl)-1H-indole-2-carboxamide

• ChemBase编号: 227021
• 分子式: C22H30ClN3O2
• 平均质量: 403.9455
• 单一同位素质量: 403.2026549
• SMILES: c1(n(c2c(c1)cc(cc2)Cl)CCOC)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COCCn1c(cc2c1ccc(c2)Cl)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H30ClN3O2/c1-28-12-11-26-20-8-7-18(23)13-17(20)14-21(26)22(27)24-15-16-5-4-10-25-9-3-2-6-19(16)25/h7-8,13-14,16,19H,2-6,9-12,15H2,1H3,(H,24,27)/t16-,19+/m0/s1
• InChIKey: IRHKNBAMMUEENP-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-chloro-1-(2-methoxyethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-chloro-1-(2-methoxyethyl)indole-2-carboxamide

登记号

• PubChem SID: 164282931
• PubChem CID: 71754162

理论计算性质

• Acid pKa: 15.876706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09256029
• LogD (pH = 7.4): 1.2115664
• Log P: 3.2861674
• 摩尔折射率: 113.7246 cm^3
• 极化性: 44.85286 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