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

• ChemBase编号: 544889
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: N1(c2ncccn2)C[C@@H]([C@H](C1)NC(=O)CCNS(=O)(=O)C)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)c1ncccn1)CCNS(=O)(=O)C
• InChI: InChI=1S/C15H23N5O3S/c1-24(22,23)18-8-5-14(21)19-13-10-20(9-12(13)11-3-4-11)15-16-6-2-7-17-15/h2,6-7,11-13,18H,3-5,8-10H2,1H3,(H,19,21)/t12-,13+/m1/s1
• InChIKey: CSJXZJOQCQPJCX-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-2-yl)pyrrolidin-3-yl]-3-methanesulfonamidopropanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-2-yl)pyrrolidin-3-yl]-3-methanesulfonamidopropanamide
• 别名: N~1~-[(3R*,4S*)-4-cyclopropyl-1-(2-pyrimidinyl)-3-pyrrolidinyl]-N~3~-(methylsulfonyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 11.219689
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8215701
• LogD (pH = 7.4): -0.8195017
• Log P: -0.8194163
• 摩尔折射率: 89.9248 cm^3
• 极化性: 35.09027 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: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -3.0
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 6