ethyl(methyl){[(3R,4S)-4-(propan-2-yl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]pyrrolidin-3-yl]sulfamoyl}amine

• ChemBase编号: 580063
• 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)CCCn1nnnc1)C(C)C)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N[C@H]1CN(C[C@@H]1C(C)C)CCCn1cnnn1)C
• InChI: InChI=1S/C14H29N7O2S/c1-5-19(4)24(22,23)16-14-10-20(9-13(14)12(2)3)7-6-8-21-11-15-17-18-21/h11-14,16H,5-10H2,1-4H3/t13-,14+/m1/s1
• InChIKey: CEQTVSVOMGKRCP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(methyl){[(3R,4S)-4-(propan-2-yl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]pyrrolidin-3-yl]sulfamoyl}amine
• IUPAC传统名: ethyl({[(3R,4S)-4-isopropyl-1-[3-(1,2,3,4-tetrazol-1-yl)propyl]pyrrolidin-3-yl]sulfamoyl})methylamine
• 别名: N-ethyl-N'-{(3R*,4S*)-4-isopropyl-1-[3-(1H-tetrazol-1-yl)propyl]-3-pyrrolidinyl}-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 10.592861
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.4848423
• LogD (pH = 7.4): -1.7514691
• Log P: -0.54456353
• 摩尔折射率: 106.863 cm^3
• 极化性: 36.949192 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: 0.66
• LOG S: -1.38
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 7