tert-butyl N-[(2S)-4-methyl-1-(4-{[(1S)-2-methyl-1-[(4-methylphenyl)carbamoyl]propyl]carbamoyl}piperidin-1-yl)-1-oxopentan-2-yl]carbamate

• ChemBase编号: 198990
• 分子式: C29H46N4O5
• 平均质量: 530.69934
• 单一同位素质量: 530.34682059
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)C)C(C)C)CC1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)C)C(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C29H46N4O5/c1-18(2)17-23(31-28(37)38-29(6,7)8)27(36)33-15-13-21(14-16-33)25(34)32-24(19(3)4)26(35)30-22-11-9-20(5)10-12-22/h9-12,18-19,21,23-24H,13-17H2,1-8H3,(H,30,35)(H,31,37)(H,32,34)/t23-,24-/m0/s1
• InChIKey: YFYMCTPXZAXDDU-ZEQRLZLVSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(2S)-4-methyl-1-(4-{[(1S)-2-methyl-1-[(4-methylphenyl)carbamoyl]propyl]carbamoyl}piperidin-1-yl)-1-oxopentan-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[(2S)-4-methyl-1-(4-{[(1S)-2-methyl-1-[(4-methylphenyl)carbamoyl]propyl]carbamoyl}piperidin-1-yl)-1-oxopentan-2-yl]carbamate

登记号

• PubChem SID: 164254900
• PubChem CID: 16399306

理论计算性质

• Acid pKa: 12.441793
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.1797147
• LogD (pH = 7.4): 4.1797123
• Log P: 4.179716
• 摩尔折射率: 148.6529 cm^3
• 极化性: 57.412113 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds