4-{[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrol-2-yl]sulfonyl}-N-methyl-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 401643
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S(=O)(=O)(N1C[C@]2([C@@H](C1)CCC2)CO)c1ccc(C(=O)N(CC=C)C)cc1
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1)S(=O)(=O)N1C[C@@H]2[C@@](C1)(CO)CCC2)C
• InChI: InChI=1S/C19H26N2O4S/c1-3-11-20(2)18(23)15-6-8-17(9-7-15)26(24,25)21-12-16-5-4-10-19(16,13-21)14-22/h3,6-9,16,22H,1,4-5,10-14H2,2H3/t16-,19+/m1/s1
• InChIKey: XDELZZPYNYNGES-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrol-2-yl]sulfonyl}-N-methyl-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 4-[(3aS,6aS)-3a-(hydroxymethyl)-hexahydrocyclopenta[c]pyrrol-2-ylsulfonyl]-N-methyl-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-4-{[(3aS*,6aS*)-3a-(hydroxymethyl)hexahydrocyclopenta[c]pyrrol-2(1H)-yl]sulfonyl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.058142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2696865
• LogD (pH = 7.4): 1.2696866
• Log P: 1.2696866
• 摩尔折射率: 101.4996 cm^3
• 极化性: 39.479244 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.92
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5