(2S)-1-acetyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 553186
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1([C@H](C(=O)NCc2c(Oc3c(C)cccc3)nccc2)CCC1)C(=O)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H23N3O3/c1-14-7-3-4-10-18(14)26-20-16(8-5-11-21-20)13-22-19(25)17-9-6-12-23(17)15(2)24/h3-5,7-8,10-11,17H,6,9,12-13H2,1-2H3,(H,22,25)/t17-/m0/s1
• InChIKey: BXYPXZOTQYGQPW-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-acetyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-acetyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S*)-1-acetyl-N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}-2-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.819254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.044436
• LogD (pH = 7.4): 2.0445004
• Log P: 2.044501
• 摩尔折射率: 98.4003 cm^3
• 极化性: 37.947098 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 2.02
• LOG S: -3.42
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5