2-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 859036
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: N1(C[C@@H]([C@H](C1)O)OC(C)C)CC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CN1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C17H26N2O4/c1-12(2)23-16-10-19(9-14(16)20)11-17(21)18-8-13-6-4-5-7-15(13)22-3/h4-7,12,14,16,20H,8-11H2,1-3H3,(H,18,21)/t14-,16-/m0/s1
• InChIKey: XQIGJDCVNSHUJD-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: 2-[(3S*,4S*)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.775984
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7090686
• LogD (pH = 7.4): 0.5329398
• Log P: 0.6360027
• 摩尔折射率: 87.742 cm^3
• 极化性: 34.58826 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.12
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7