N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-3-(N-methylmethanesulfonamido)propanamide

• ChemBase编号: 651695
• 分子式: C17H31N3O3S
• 平均质量: 357.51134
• 单一同位素质量: 357.20861287
• SMILES: S(=O)(=O)(N(CCC(=O)N[C@@H]1[C@H](CN(C1)C1CCCC1)C1CC1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)C1CCCC1
• InChI: InChI=1S/C17H31N3O3S/c1-19(24(2,22)23)10-9-17(21)18-16-12-20(14-5-3-4-6-14)11-15(16)13-7-8-13/h13-16H,3-12H2,1-2H3,(H,18,21)/t15-,16+/m1/s1
• InChIKey: HAGVRLGSENTMGC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-3-(N-methylmethanesulfonamido)propanamide
• IUPAC传统名: N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-3-(N-methylmethanesulfonamido)propanamide
• 别名: N~1~-[(3R*,4S*)-1-cyclopentyl-4-cyclopropyl-3-pyrrolidinyl]-N~3~-methyl-N~3~-(methylsulfonyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.504094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3194962
• LogD (pH = 7.4): -2.2217937
• Log P: 0.112565786
• 摩尔折射率: 94.1259 cm^3
• 极化性: 37.92714 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.03
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6