N-[(3R,4S)-4-cyclopropyl-1-[(1-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl]-2-methanesulfonamidoacetamide

• ChemBase编号: 692895
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S(=O)(=O)(NCC(=O)N[C@@H]1[C@@H](C2CC2)CN(Cc2n(cnc2)C)C1)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)Cc1cncn1C)CNS(=O)(=O)C
• InChI: InChI=1S/C15H25N5O3S/c1-19-10-16-5-12(19)7-20-8-13(11-3-4-11)14(9-20)18-15(21)6-17-24(2,22)23/h5,10-11,13-14,17H,3-4,6-9H2,1-2H3,(H,18,21)/t13-,14+/m1/s1
• InChIKey: RPLDPJGCUZXQLR-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(1-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl]-2-methanesulfonamidoacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-yl]-2-methanesulfonamidoacetamide
• 别名: N~1~-{(3R*,4S*)-4-cyclopropyl-1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-pyrrolidinyl}-N~2~-(methylsulfonyl)glycinamide

理论计算性质

JChem

• 极化性: 35.82231 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 摩尔折射率: 90.4582 cm^3
• Acid pKa: 10.151585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0891104
• LogD (pH = 7.4): -2.5278578
• Log P: -1.9531446

Provided by Chembridge

• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6
• LOG S: -1.43
• 质子受体: 5
• 质子供体: 2
• Log P: -1.96