dimethyl({[(3R,4S)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-4-propylpyrrolidin-3-yl]sulfamoyl})amine

• ChemBase编号: 633189
• 分子式: C14H29N7O2S
• 平均质量: 359.49076
• 单一同位素质量: 359.2103442
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)CCCn1nnnc1C)CCC)N(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)N(C)C)CCCn1nnnc1C
• InChI: InChI=1S/C14H29N7O2S/c1-5-7-13-10-20(8-6-9-21-12(2)15-17-18-21)11-14(13)16-24(22,23)19(3)4/h13-14,16H,5-11H2,1-4H3/t13-,14-/m0/s1
• InChIKey: UDIGTUHTDNJPSO-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(3R,4S)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-4-propylpyrrolidin-3-yl]sulfamoyl})amine
• IUPAC传统名: dimethyl({[(3R,4S)-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-4-propylpyrrolidin-3-yl]sulfamoyl})amine
• 别名: N,N-dimethyl-N'-{(3R*,4S*)-1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-4-propyl-3-pyrrolidinyl}sulfamide

理论计算性质

JChem

• Acid pKa: 10.830633
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.4531128
• LogD (pH = 7.4): -1.6950183
• Log P: -0.6207572
• 摩尔折射率: 106.6075 cm^3
• 极化性: 36.8725 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.16
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 7