N-[(3S,4R)-1-[(2,6-dichloro-3-hydroxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 632294
• 分子式: C16H22Cl2N2O2
• 平均质量: 345.26408
• 单一同位素质量: 344.10583331
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1C[C@H]([C@H](NC(=O)C)C1)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C16H22Cl2N2O2/c1-9(2)11-6-20(8-14(11)19-10(3)21)7-12-13(17)4-5-15(22)16(12)18/h4-5,9,11,14,22H,6-8H2,1-3H3,(H,19,21)/t11-,14+/m0/s1
• InChIKey: JREQYQNIESRAKG-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(2,6-dichloro-3-hydroxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(2,6-dichloro-3-hydroxyphenyl)methyl]-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(2,6-dichloro-3-hydroxybenzyl)-4-isopropylpyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 7.4992986
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6702988
• LogD (pH = 7.4): 2.5864575
• Log P: 2.627271
• 摩尔折射率: 89.7174 cm^3
• 极化性: 35.142757 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.52
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4