N-cyclooctyl-3-{[(4-methanesulfonylmorpholin-2-yl)methyl]amino}propanamide

• ChemBase编号: 473062
• 分子式: C17H33N3O4S
• 平均质量: 375.52662
• 单一同位素质量: 375.21917755
• SMILES: S(=O)(=O)(N1CC(OCC1)CNCCC(=O)NC1CCCCCCC1)C
• Canonical SMILES: O=C(NC1CCCCCCC1)CCNCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C17H33N3O4S/c1-25(22,23)20-11-12-24-16(14-20)13-18-10-9-17(21)19-15-7-5-3-2-4-6-8-15/h15-16,18H,2-14H2,1H3,(H,19,21)
• InChIKey: ZDKCDHAFHZDTNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-3-{[(4-methanesulfonylmorpholin-2-yl)methyl]amino}propanamide
• IUPAC传统名: N-cyclooctyl-3-{[(4-methanesulfonylmorpholin-2-yl)methyl]amino}propanamide
• 别名: N-cyclooctyl-3-({[4-(methylsulfonyl)morpholin-2-yl]methyl}amino)propanamide

理论计算性质

JChem

• Acid pKa: 15.428422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8414445
• LogD (pH = 7.4): -1.3900309
• Log P: 0.20910318
• 摩尔折射率: 97.0485 cm^3
• 极化性: 39.366024 Å^3
• 极化表面积: 87.74 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: 1.92
• LOG S: -3.58
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6