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

• ChemBase编号: 682733
• 分子式: C13H24N6O3S
• 平均质量: 344.43306
• 单一同位素质量: 344.16305966
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)CCn1nnnc1C)C(C)C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C)CCn1nnnc1C
• InChI: InChI=1S/C13H24N6O3S/c1-9(2)11-7-18(23(4,21)22)8-12(11)14-13(20)5-6-19-10(3)15-16-17-19/h9,11-12H,5-8H2,1-4H3,(H,14,20)/t11-,12+/m1/s1
• InChIKey: KUNMCEGLORLLGU-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-3-(5-methyl-1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.990141
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4928038
• LogD (pH = 7.4): -1.4928032
• Log P: -1.4928032
• 摩尔折射率: 97.5021 cm^3
• 极化性: 33.35152 Å^3

Provided by Chembridge

• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.39