2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 364581
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: [C@H]1([C@H](CN(C1)CC(=O)NCc1c(OC)cccc1)N(C)C)C1CC1
• Canonical SMILES: COc1ccccc1CNC(=O)CN1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C19H29N3O2/c1-21(2)17-12-22(11-16(17)14-8-9-14)13-19(23)20-10-15-6-4-5-7-18(15)24-3/h4-7,14,16-17H,8-13H2,1-3H3,(H,20,23)/t16-,17+/m1/s1
• InChIKey: QPFTXILHHRLYHJ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: 2-[(3S*,4R*)-3-cyclopropyl-4-(dimethylamino)-1-pyrrolidinyl]-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.489024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0676315
• LogD (pH = 7.4): -0.679925
• Log P: 1.3657199
• 摩尔折射率: 96.2169 cm^3
• 极化性: 37.746597 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.17
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7