9-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 322497
• 分子式: C19H31N5O2S
• 平均质量: 393.54674
• 单一同位素质量: 393.21984626
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H](N)CCSC)CC2)CCc1nc[nH]c1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)N
• InChI: InChI=1S/C19H31N5O2S/c1-27-11-4-16(20)18(26)23-9-6-19(7-10-23)5-2-17(25)24(13-19)8-3-15-12-21-14-22-15/h12,14,16H,2-11,13,20H2,1H3,(H,21,22)/t16-/m0/s1
• InChIKey: GWSXCTWIXRUDRN-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-L-methionyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.932743
• LogD (pH = 7.4): -1.5749224
• Log P: -0.47784236
• 摩尔折射率: 108.1083 cm^3
• 极化性: 42.168247 Å^3
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.41
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 7