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

• ChemBase编号: 591669
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: [C@H]1([C@H](CN(C1)CC(=O)NCCc1ccccc1)N(C)C)C1CC1
• Canonical SMILES: O=C(CN1C[C@@H]([C@H](C1)C1CC1)N(C)C)NCCc1ccccc1
• InChI: InChI=1S/C19H29N3O/c1-21(2)18-13-22(12-17(18)16-8-9-16)14-19(23)20-11-10-15-6-4-3-5-7-15/h3-7,16-18H,8-14H2,1-2H3,(H,20,23)/t17-,18+/m1/s1
• InChIKey: JZPHXGWOOHHEEY-MSOLQXFVSA-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-phenylethyl)acetamide
• IUPAC传统名: 2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-(2-phenylethyl)acetamide
• 别名: 2-[(3S*,4R*)-3-cyclopropyl-4-(dimethylamino)-1-pyrrolidinyl]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.933058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6475843
• LogD (pH = 7.4): -0.24718755
• Log P: 1.8120524
• 摩尔折射率: 94.5087 cm^3
• 极化性: 37.087334 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.69
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7