N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-2-methanesulfonamidoacetamide

• ChemBase编号: 617275
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: S(=O)(=O)(NCC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1ncccn1)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)Cc1ncccn1)CNS(=O)(=O)C
• InChI: InChI=1S/C15H23N5O3S/c1-24(22,23)18-7-15(21)19-13-9-20(8-12(13)11-3-4-11)10-14-16-5-2-6-17-14/h2,5-6,11-13,18H,3-4,7-10H2,1H3,(H,19,21)/t12-,13+/m1/s1
• InChIKey: YKMGMJCSTZFDBO-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-2-methanesulfonamidoacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-2-methanesulfonamidoacetamide
• 别名: N~1~-[(3R*,4S*)-4-cyclopropyl-1-(2-pyrimidinylmethyl)-3-pyrrolidinyl]-N~2~-(methylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 10.149394
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9417218
• LogD (pH = 7.4): -1.2065148
• Log P: -1.1804489
• 摩尔折射率: 88.9042 cm^3
• 极化性: 35.457527 Å^3
• 极化表面积: 104.29 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: 2
• Log P: -0.97
• LOG S: -2.26
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 6