(1r,4r)-N-({1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-4-methylcyclohexane-1-carboxamide

• ChemBase编号: 486601
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(Cc2nc(ncc2)CC)CC(CNC(=O)[C@@H]2CC[C@H](CC2)C)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCC(C1)CNC(=O)[C@@H]1CC[C@H](CC1)C
• InChI: InChI=1S/C20H32N4O/c1-3-19-21-10-8-18(23-19)14-24-11-9-16(13-24)12-22-20(25)17-6-4-15(2)5-7-17/h8,10,15-17H,3-7,9,11-14H2,1-2H3,(H,22,25)/t15-,16?,17-
• InChIKey: WKPLLOMAQGNSAH-XUWMOKQASA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-N-({1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-4-methylcyclohexane-1-carboxamide
• IUPAC传统名: (1r,4r)-N-({1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-4-methylcyclohexane-1-carboxamide
• 别名: trans-N-({1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-4-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.533085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9456064
• LogD (pH = 7.4): 2.4909992
• Log P: 2.7436457
• 摩尔折射率: 100.6887 cm^3
• 极化性: 39.201332 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.1
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6