N-[(3S,4R)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 727416
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(Cc2c(c(c(cc2)OCC)C)OCC)C[C@H]([C@H](NC(=O)C)C1)C(C)C
• Canonical SMILES: CCOc1c(ccc(c1C)OCC)CN1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C21H34N2O3/c1-7-25-20-10-9-17(21(15(20)5)26-8-2)11-23-12-18(14(3)4)19(13-23)22-16(6)24/h9-10,14,18-19H,7-8,11-13H2,1-6H3,(H,22,24)/t18-,19+/m0/s1
• InChIKey: KTNPIPXNXUZSIY-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(2,4-diethoxy-3-methylbenzyl)-4-isopropyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.583018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3662781
• LogD (pH = 7.4): 2.1404083
• Log P: 3.0073133
• 摩尔折射率: 105.5917 cm^3
• 极化性: 41.23033 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.62
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8