N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide

• ChemBase编号: 818462
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: S(=O)(=O)(c1ccc(cc1)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CCC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H31N3O3S/c1-21-27(25,26)18-10-7-16(8-11-18)9-12-20(24)22-15-17-5-4-14-23-13-3-2-6-19(17)23/h7-8,10-11,17,19,21H,2-6,9,12-15H2,1H3,(H,22,24)/t17-,19+/m0/s1
• InChIKey: CNGUOMZWXSXKDD-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
• 别名: 3-{4-[(methylamino)sulfonyl]phenyl}-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]propanamide

理论计算性质

JChem

• Acid pKa: 10.258464
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6311717
• LogD (pH = 7.4): -0.30955553
• Log P: 1.4453005
• 摩尔折射率: 107.7226 cm^3
• 极化性: 42.662563 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.83
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6