N-[(1S,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 558589
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N[C@@H]1[C@H](NC2CCN(C(=O)C)CC2)CC1)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)N[C@H]1CC[C@H]1NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H27N5O4/c1-11(24)23-7-5-13(6-8-23)20-14-3-4-15(14)21-16(25)9-12-10-19-18(27)22(2)17(12)26/h10,13-15,20H,3-9H2,1-2H3,(H,19,27)(H,21,25)/t14-,15+/m1/s1
• InChIKey: BMKVQZNTOXGUAR-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(1S,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-{(1S*,2R*)-2-[(1-acetyl-4-piperidinyl)amino]cyclobutyl}-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.607726
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.4697356
• LogD (pH = 7.4): -4.474179
• Log P: -2.539265
• 摩尔折射率: 97.5365 cm^3
• 极化性: 37.907425 Å^3
• 极化表面积: 110.85 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: 5
• 质子供体: 3
• Log P: -1.3
• LOG S: -2.15
• 极化表面积: 116.3 Å^2
• 可自由旋转的化学键: 5