2-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-3,5-bis(propan-2-yl)benzamide

• ChemBase编号: 848780
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: c1(c(c(cc(c1)C(C)C)C(C)C)O)C(=O)NCC1(CCNC1)O
• Canonical SMILES: CC(c1cc(C(C)C)c(c(c1)C(=O)NCC1(O)CNCC1)O)C
• InChI: InChI=1S/C18H28N2O3/c1-11(2)13-7-14(12(3)4)16(21)15(8-13)17(22)20-10-18(23)5-6-19-9-18/h7-8,11-12,19,21,23H,5-6,9-10H2,1-4H3,(H,20,22)
• InChIKey: VKMAAERHPIMAOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-3,5-bis(propan-2-yl)benzamide
• IUPAC传统名: 2-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-3,5-diisopropylbenzamide
• 别名: 2-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-3,5-diisopropylbenzamide

理论计算性质

JChem

• Acid pKa: 8.962032
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.51377505
• LogD (pH = 7.4): 0.23153582
• Log P: 1.5760618
• 摩尔折射率: 91.8685 cm^3
• 极化性: 35.28503 Å^3
• 极化表面积: 81.59 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: 4
• 质子供体: 4
• Log P: 2.87
• LOG S: -3.41
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5