methyl 6-[(3S,4R)-3-methanesulfonamido-4-(propan-2-yl)pyrrolidin-1-yl]pyrimidine-4-carboxylate

• ChemBase编号: 722378
• 分子式: C14H22N4O4S
• 平均质量: 342.41388
• 单一同位素质量: 342.1361762
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(c2cc(C(=O)OC)ncn2)C1)C(C)C)C
• Canonical SMILES: COC(=O)c1ncnc(c1)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C14H22N4O4S/c1-9(2)10-6-18(7-12(10)17-23(4,20)21)13-5-11(14(19)22-3)15-8-16-13/h5,8-10,12,17H,6-7H2,1-4H3/t10-,12+/m0/s1
• InChIKey: FLFVILYVWNQAKK-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(3S,4R)-3-methanesulfonamido-4-(propan-2-yl)pyrrolidin-1-yl]pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-[(3R,4S)-3-isopropyl-4-methanesulfonamidopyrrolidin-1-yl]pyrimidine-4-carboxylate
• 别名: methyl 6-{(3R*,4S*)-3-isopropyl-4-[(methylsulfonyl)amino]-1-pyrrolidinyl}-4-pyrimidinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.360193
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.61721563
• LogD (pH = 7.4): 0.617153
• Log P: 0.6175789
• 摩尔折射率: 86.2449 cm^3
• 极化性: 33.53287 Å^3
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.31
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 5