(3S,4S)-3-hydroxy-4-(piperidin-1-yl)-N-(2,4,6-triethylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 625395
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(=O)Nc2c(cc(cc2CC)CC)CC)C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: CCc1cc(CC)c(c(c1)CC)NC(=O)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C22H35N3O2/c1-4-16-12-17(5-2)21(18(6-3)13-16)23-22(27)25-14-19(20(26)15-25)24-10-8-7-9-11-24/h12-13,19-20,26H,4-11,14-15H2,1-3H3,(H,23,27)/t19-,20-/m0/s1
• InChIKey: JNSNBGVWAKUKHY-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-(piperidin-1-yl)-N-(2,4,6-triethylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-hydroxy-4-(piperidin-1-yl)-N-(2,4,6-triethylphenyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-3-hydroxy-4-piperidin-1-yl-N-(2,4,6-triethylphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.76493
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5744345
• LogD (pH = 7.4): 3.343709
• Log P: 4.3256507
• 摩尔折射率: 112.1425 cm^3
• 极化性: 42.580486 Å^3
• 极化表面积: 55.81 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: 3
• 质子供体: 2
• Log P: 3.82
• LOG S: -5.19
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5