(3S,4R)-N-(3-cyanophenyl)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 767655
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)Nc2cc(C#N)ccc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Nc1cccc(c1)C#N
• InChI: InChI=1S/C21H24N4O2/c1-24(2)20-14-25(13-19(20)16-7-9-18(27-3)10-8-16)21(26)23-17-6-4-5-15(11-17)12-22/h4-11,19-20H,13-14H2,1-3H3,(H,23,26)/t19-,20+/m0/s1
• InChIKey: PVBXLGUMZKLWEC-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N-(3-cyanophenyl)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-N-(3-cyanophenyl)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-N-(3-cyanophenyl)-3-(dimethylamino)-4-(4-methoxyphenyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.047359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27309126
• LogD (pH = 7.4): 1.4779681
• Log P: 2.6031616
• 摩尔折射率: 106.673 cm^3
• 极化性: 40.28801 Å^3
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.11
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 4