(2S,4R)-4-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamido]-N-ethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 492165
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cc1c2c(oc1)cc(c(c2)Cl)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C)NC(=O)Cc1coc2c1cc(Cl)c(c2)C
• InChI: InChI=1S/C19H24ClN3O3/c1-4-21-19(25)16-7-13(9-23(16)3)22-18(24)6-12-10-26-17-5-11(2)15(20)8-14(12)17/h5,8,10,13,16H,4,6-7,9H2,1-3H3,(H,21,25)(H,22,24)/t13-,16+/m1/s1
• InChIKey: XVRABBNXXDSSIV-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamido]-N-ethyl-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamido]-N-ethyl-1-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-{[(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]amino}-N-ethyl-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.604515
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.41136268
• LogD (pH = 7.4): 1.6363392
• Log P: 1.7346444
• 摩尔折射率: 100.6547 cm^3
• 极化性: 39.968967 Å^3
• 极化表面积: 74.58 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: 2
• Log P: 1.38
• LOG S: -3.13
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5