2-[(3S,4R)-3-[(dimethylcarbamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-N-(2-phenylethyl)acetamide

• ChemBase编号: 756906
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)CC(=O)NCCc1ccccc1)C(C)C)N(C)C
• Canonical SMILES: O=C(CN1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C)NCCc1ccccc1
• InChI: InChI=1S/C20H32N4O2/c1-15(2)17-12-24(13-18(17)22-20(26)23(3)4)14-19(25)21-11-10-16-8-6-5-7-9-16/h5-9,15,17-18H,10-14H2,1-4H3,(H,21,25)(H,22,26)/t17-,18+/m0/s1
• InChIKey: BHOBSAMLNYMSCM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-[(dimethylcarbamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-[(3S,4R)-3-[(dimethylcarbamoyl)amino]-4-isopropylpyrrolidin-1-yl]-N-(2-phenylethyl)acetamide
• 别名: 2-((3S*,4R*)-3-{[(dimethylamino)carbonyl]amino}-4-isopropyl-1-pyrrolidinyl)-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.210567
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4801475
• LogD (pH = 7.4): 1.1030405
• Log P: 1.3928031
• 摩尔折射率: 104.1555 cm^3
• 极化性: 40.459393 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 3.1
• LOG S: -4.48
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7