N'1-[(3R,4S)-4-(propan-2-yl)-1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide

• ChemBase编号: 603919
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(c3ncncc3CCC)C2)C(C)C)(CC1)C(=O)N
• Canonical SMILES: CCCc1cncnc1N1C[C@@H]([C@H](C1)C(C)C)NC(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C19H29N5O2/c1-4-5-13-8-21-11-22-16(13)24-9-14(12(2)3)15(10-24)23-18(26)19(6-7-19)17(20)25/h8,11-12,14-15H,4-7,9-10H2,1-3H3,(H2,20,25)(H,23,26)/t14-,15+/m1/s1
• InChIKey: NQLGJDZHRXNCFU-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N'1-[(3R,4S)-4-(propan-2-yl)-1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[(3R,4S)-4-isopropyl-1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• 别名: N~1~-[(3R*,4S*)-4-isopropyl-1-(5-propyl-4-pyrimidinyl)-3-pyrrolidinyl]-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.979111
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9217477
• LogD (pH = 7.4): 2.0543256
• Log P: 2.056332
• 摩尔折射率: 100.6734 cm^3
• 极化性: 38.202076 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.76
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 7