N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-chloro-4-(1,1-dioxo-1λ6,2-thiazinan-2-yl)benzamide

• ChemBase编号: 226880
• 分子式: C21H30ClN3O3S
• 平均质量: 439.9992
• 单一同位素质量: 439.16964052
• SMILES: S1(=O)(=O)N(c2cc(c(C(=O)NC[C@H]3[C@@H]4N(CCC3)CCCC4)cc2)Cl)CCCC1
• Canonical SMILES: O=C(c1ccc(cc1Cl)N1CCCCS1(=O)=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H30ClN3O3S/c22-19-14-17(25-12-3-4-13-29(25,27)28)8-9-18(19)21(26)23-15-16-6-5-11-24-10-2-1-7-20(16)24/h8-9,14,16,20H,1-7,10-13,15H2,(H,23,26)/t16-,20+/m0/s1
• InChIKey: PILNJRKOAXAMOA-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-chloro-4-(1,1-dioxo-1λ^6,2-thiazinan-2-yl)benzamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-chloro-4-(1,1-dioxo-1λ^6,2-thiazinan-2-yl)benzamide

登记号

• PubChem SID: 164282790
• PubChem CID: 71754028

理论计算性质

• Acid pKa: 13.832789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1174104
• LogD (pH = 7.4): 0.22922044
• Log P: 2.2455056
• 摩尔折射率: 116.0651 cm^3
• 极化性: 45.507576 Å^3
• 极化表面积: 69.72 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