(2S)-2-acetamido-N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-4-(methylsulfanyl)butanamide

• ChemBase编号: 641921
• 分子式: C24H37N3O3S
• 平均质量: 447.63388
• 单一同位素质量: 447.25556306
• SMILES: C(=O)(NCC1OC2(CCN(Cc3c(C)cccc3)CC2)CC1)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1C)NC(=O)C
• InChI: InChI=1S/C24H37N3O3S/c1-18-6-4-5-7-20(18)17-27-13-11-24(12-14-27)10-8-21(30-24)16-25-23(29)22(9-15-31-3)26-19(2)28/h4-7,21-22H,8-17H2,1-3H3,(H,25,29)(H,26,28)/t21?,22-/m0/s1
• InChIKey: NLVRGSLVFZHXBS-KEKNWZKVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-4-(methylsulfanyl)butanamide
• IUPAC传统名: (2S)-2-acetamido-N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-4-(methylsulfanyl)butanamide
• 别名: N~2~-acetyl-N~1~-{[8-(2-methylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-L-methioninamide

理论计算性质

JChem

• Acid pKa: 12.951947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0710813
• LogD (pH = 7.4): 0.64935535
• Log P: 1.9153554
• 摩尔折射率: 126.9979 cm^3
• 极化性: 49.635887 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -5.14
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8