dimethyl({[(3R,4S)-4-propyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl]sulfamoyl})amine

• ChemBase编号: 576127
• 分子式: C16H28N4O2S
• 平均质量: 340.48412
• 单一同位素质量: 340.19329716
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)CCc1ncccc1)CCC)N(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)N(C)C)CCc1ccccn1
• InChI: InChI=1S/C16H28N4O2S/c1-4-7-14-12-20(11-9-15-8-5-6-10-17-15)13-16(14)18-23(21,22)19(2)3/h5-6,8,10,14,16,18H,4,7,9,11-13H2,1-3H3/t14-,16-/m0/s1
• InChIKey: DVWRKBKUFBKJOO-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(3R,4S)-4-propyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl]sulfamoyl})amine
• IUPAC传统名: dimethyl({[(3R,4S)-4-propyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl]sulfamoyl})amine
• 别名: N,N-dimethyl-N'-{(3R*,4S*)-4-propyl-1-[2-(2-pyridinyl)ethyl]-3-pyrrolidinyl}sulfamide

理论计算性质

JChem

• Acid pKa: 10.8214245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5934718
• LogD (pH = 7.4): 0.17068268
• Log P: 0.8403169
• 摩尔折射率: 92.3687 cm^3
• 极化性: 37.246105 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -0.27
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6