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

• ChemBase编号: 472131
• 分子式: C13H24N6O2S
• 平均质量: 328.43366
• 单一同位素质量: 328.16814504
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)CCCn1nnnc1C)C
• Canonical SMILES: Cc1nnnn1CCCN1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C13H24N6O2S/c1-10-14-16-17-19(10)7-3-6-18-8-12(11-4-5-11)13(9-18)15-22(2,20)21/h11-13,15H,3-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: UXNZCKXDLSGGAO-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.494632
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.152234
• LogD (pH = 7.4): -2.4139822
• Log P: -1.389262
• 摩尔折射率: 96.1848 cm^3
• 极化性: 32.80003 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: -0.44
• LOG S: -1.52
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6