2-(carbamoylamino)-N-[(3R,4S)-1-(5-chloro-3-fluoropyridin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 326875
• 分子式: C15H21ClFN5O2
• 平均质量: 357.8109432
• 单一同位素质量: 357.13678084
• SMILES: N1(c2ncc(cc2F)Cl)C[C@@H]([C@H](C1)NC(=O)CNC(=O)N)C(C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)c1ncc(cc1F)Cl)CNC(=O)N
• InChI: InChI=1S/C15H21ClFN5O2/c1-8(2)10-6-22(14-11(17)3-9(16)4-19-14)7-12(10)21-13(23)5-20-15(18)24/h3-4,8,10,12H,5-7H2,1-2H3,(H,21,23)(H3,18,20,24)/t10-,12+/m1/s1
• InChIKey: XLDGDXOICMDYLV-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-[(3R,4S)-1-(5-chloro-3-fluoropyridin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-[(3R,4S)-1-(5-chloro-3-fluoropyridin-2-yl)-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-[(3R*,4S*)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-isopropyl-3-pyrrolidinyl]glycinamide

理论计算性质

JChem

• Acid pKa: 13.58729
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9468157
• LogD (pH = 7.4): 0.9469664
• Log P: 0.9469686
• 摩尔折射率: 88.6708 cm^3
• 极化性: 33.52826 Å^3
• 极化表面积: 100.35 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: 3
• 质子供体: 3
• Log P: 1.46
• LOG S: -3.06
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5