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

• ChemBase编号: 757337
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(C(=O)Nc2c(C(C)C)cccc2)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)Nc1ccccc1C(C)C)C
• InChI: InChI=1S/C19H31N3O/c1-13(2)15-9-7-8-10-17(15)20-19(23)22-11-16(14(3)4)18(12-22)21(5)6/h7-10,13-14,16,18H,11-12H2,1-6H3,(H,20,23)/t16-,18+/m0/s1
• InChIKey: VYRNYDNBGHMJQF-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.454435
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.514663
• LogD (pH = 7.4): 2.0758784
• Log P: 3.7475297
• 摩尔折射率: 97.7336 cm^3
• 极化性: 37.331463 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.31
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4