methyl (2S)-4-methyl-2-[(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)formamido]pentanoate

• ChemBase编号: 468926
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N[C@H](C(=O)OC)CC(C)C)CC1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)CC(C)C
• InChI: InChI=1S/C26H34N4O3/c1-17(2)16-22(26(32)33-3)28-25(31)19-12-14-30(15-13-19)24-20-10-7-11-21(20)27-23(29-24)18-8-5-4-6-9-18/h4-6,8-9,17,19,22H,7,10-16H2,1-3H3,(H,28,31)/t22-/m0/s1
• InChIKey: XMWUGDQLXPSBBM-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-4-methyl-2-[(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)formamido]pentanoate
• IUPAC传统名: methyl (2S)-4-methyl-2-[(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)formamido]pentanoate
• 别名: methyl N-{[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinyl]carbonyl}-L-leucinate

理论计算性质

JChem

• Acid pKa: 12.387863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.567856
• LogD (pH = 7.4): 4.955409
• Log P: 4.963526
• 摩尔折射率: 139.4549 cm^3
• 极化性: 49.77141 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.77
• LOG S: -7.17
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6