N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-7-chloro-1-benzothiophene-2-carboxamide

• ChemBase编号: 227205
• 分子式: C19H23ClN2OS
• 平均质量: 362.91672
• 单一同位素质量: 362.12196205
• SMILES: s1c(cc2c1c(Cl)ccc2)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cc2c(s1)c(Cl)ccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H23ClN2OS/c20-15-7-3-5-13-11-17(24-18(13)15)19(23)21-12-14-6-4-10-22-9-2-1-8-16(14)22/h3,5,7,11,14,16H,1-2,4,6,8-10,12H2,(H,21,23)/t14-,16+/m0/s1
• InChIKey: ZBHRYYRXRLYTQJ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-7-chloro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-7-chloro-1-benzothiophene-2-carboxamide

登记号

• PubChem SID: 164283115
• PubChem CID: 71754337

理论计算性质

• Acid pKa: 14.333392
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7544741
• LogD (pH = 7.4): 2.1436553
• Log P: 4.099168
• 摩尔折射率: 99.9446 cm^3
• 极化性: 39.713135 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 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