N-[(3S,4R)-4-(4-methylphenyl)-1-[(4-methylpiperidin-1-yl)sulfonyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 664209
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C19H29N3O3S/c1-14-4-6-17(7-5-14)18-12-22(13-19(18)20-16(3)23)26(24,25)21-10-8-15(2)9-11-21/h4-7,15,18-19H,8-13H2,1-3H3,(H,20,23)/t18-,19+/m0/s1
• InChIKey: VQWLLZTURLUYJP-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-[(4-methylpiperidin-1-yl)sulfonyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-(4-methylpiperidin-1-ylsulfonyl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[(4-methyl-1-piperidinyl)sulfonyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.550912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1373982
• LogD (pH = 7.4): 1.1373992
• Log P: 1.1373992
• 摩尔折射率: 102.6318 cm^3
• 极化性: 40.786816 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.13
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2