N-[(3R,4S)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]ethane-1-sulfonamide

• ChemBase编号: 497965
• 分子式: C14H28N6O2S
• 平均质量: 344.47612
• 单一同位素质量: 344.19944517
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)CCCn1nnnc1C)C(C)C)CC
• Canonical SMILES: CCS(=O)(=O)N[C@H]1CN(C[C@@H]1C(C)C)CCCn1nnnc1C
• InChI: InChI=1S/C14H28N6O2S/c1-5-23(21,22)16-14-10-19(9-13(14)11(2)3)7-6-8-20-12(4)15-17-18-20/h11,13-14,16H,5-10H2,1-4H3/t13-,14+/m1/s1
• InChIKey: OBKZWOSZSQPQKD-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]ethane-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]pyrrolidin-3-yl]ethanesulfonamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-3-pyrrolidinyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.604513
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2196474
• LogD (pH = 7.4): -1.4921024
• Log P: -0.26060733
• 摩尔折射率: 102.8594 cm^3
• 极化性: 35.343014 Å^3
• 极化表面积: 93.01 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: 0.6
• LOG S: -1.22
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7