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

• ChemBase编号: 198953
• 分子式: C29H45FN4O5
• 平均质量: 548.6898032
• 单一同位素质量: 548.33739878
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(F)cc2)C(C)C)CC1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC([C@@H](C(=O)NCc1ccc(cc1)F)NC(=O)C1CCN(CC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)C
• InChI: InChI=1S/C29H45FN4O5/c1-18(2)16-23(32-28(38)39-29(5,6)7)27(37)34-14-12-21(13-15-34)25(35)33-24(19(3)4)26(36)31-17-20-8-10-22(30)11-9-20/h8-11,18-19,21,23-24H,12-17H2,1-7H3,(H,31,36)(H,32,38)(H,33,35)/t23-,24-/m0/s1
• InChIKey: NSWSGNITGCFGPU-ZEQRLZLVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254863
• PubChem CID: 16399299

理论计算性质

• Acid pKa: 11.940392
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.5159
• LogD (pH = 7.4): 3.5158901
• Log P: 3.515901
• 摩尔折射率: 146.8823 cm^3
• 极化性: 57.195576 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 12
• 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