N-(cyclohexylmethyl)-4-(3-hydroxypyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 453821
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(NCC1CCCCC1)c1ccc(C(=O)N2CC(CC2)O)cc1
• Canonical SMILES: OC1CCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)NCC1CCCCC1
• InChI: InChI=1S/C18H26N2O4S/c21-16-10-11-20(13-16)18(22)15-6-8-17(9-7-15)25(23,24)19-12-14-4-2-1-3-5-14/h6-9,14,16,19,21H,1-5,10-13H2
• InChIKey: BREINERFXTUTPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-4-(3-hydroxypyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-(cyclohexylmethyl)-4-(3-hydroxypyrrolidine-1-carbonyl)benzenesulfonamide
• 别名: N-(cyclohexylmethyl)-4-[(3-hydroxy-1-pyrrolidinyl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.890491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4733125
• LogD (pH = 7.4): 1.4720868
• Log P: 1.4733282
• 摩尔折射率: 96.5883 cm^3
• 极化性: 37.891037 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.81
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4