(2S,4R)-4-amino-1-[(2,6-dichloro-3-hydroxyphenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 618061
• 分子式: C15H21Cl2N3O2
• 平均质量: 346.25214
• 单一同位素质量: 345.10108229
• SMILES: N1(Cc2c(c(ccc2Cl)O)Cl)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@@H]1C[C@H](N(C1)Cc1c(Cl)ccc(c1Cl)O)C(=O)NC(C)C
• InChI: InChI=1S/C15H21Cl2N3O2/c1-8(2)19-15(22)12-5-9(18)6-20(12)7-10-11(16)3-4-13(21)14(10)17/h3-4,8-9,12,21H,5-7,18H2,1-2H3,(H,19,22)/t9-,12+/m1/s1
• InChIKey: XGELWDJXIRAHPS-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(2,6-dichloro-3-hydroxyphenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(2,6-dichloro-3-hydroxyphenyl)methyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-(2,6-dichloro-3-hydroxybenzyl)-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.370116
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7050639
• LogD (pH = 7.4): 0.7153036
• Log P: 0.8965994
• 摩尔折射率: 88.4238 cm^3
• 极化性: 34.839336 Å^3
• 极化表面积: 78.59 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: 4
• 质子供体: 3
• Log P: 2.2
• LOG S: -3.02
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4