(3S,4R)-3-(dimethylamino)-N-(2-phenylethyl)-4-(propan-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 431949
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1(C(=O)NCCc2ccccc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C18H29N3O/c1-14(2)16-12-21(13-17(16)20(3)4)18(22)19-11-10-15-8-6-5-7-9-15/h5-9,14,16-17H,10-13H2,1-4H3,(H,19,22)/t16-,17+/m0/s1
• InChIKey: WYTKCBOBENYVBV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-(dimethylamino)-N-(2-phenylethyl)-4-(propan-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-(dimethylamino)-4-isopropyl-N-(2-phenylethyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-(dimethylamino)-4-isopropyl-N-(2-phenylethyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.789294
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7347841
• LogD (pH = 7.4): 0.8264276
• Log P: 2.4980865
• 摩尔折射率: 91.352 cm^3
• 极化性: 35.578568 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.98
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5