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

• ChemBase编号: 511756
• 分子式: C13H26N6O2S
• 平均质量: 330.44954
• 单一同位素质量: 330.1837951
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)CCCn1nnnc1C)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)CCCn1nnnc1C)C
• InChI: InChI=1S/C13H26N6O2S/c1-10(2)12-8-18(9-13(12)15-22(4,20)21)6-5-7-19-11(3)14-16-17-19/h10,12-13,15H,5-9H2,1-4H3/t12-,13+/m0/s1
• InChIKey: FQPWGYPBAGUOEB-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.506332
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7433136
• LogD (pH = 7.4): -2.0213108
• Log P: -0.9318963
• 摩尔折射率: 97.987 cm^3
• 极化性: 33.512596 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 0.07
• LOG S: -1.97
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6