9-[(2S)-2-aminopentanoyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 589022
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H](N)CCC)CC2)Cc1ncc(nc1)C
• Canonical SMILES: CCC[C@@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C)N
• InChI: InChI=1S/C20H31N5O2/c1-3-4-17(21)19(27)24-9-7-20(8-10-24)6-5-18(26)25(14-20)13-16-12-22-15(2)11-23-16/h11-12,17H,3-10,13-14,21H2,1-2H3/t17-/m0/s1
• InChIKey: AQDARCYRNPEVFS-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2S)-2-aminopentanoyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2S)-2-aminopentanoyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-L-norvalyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2644246
• LogD (pH = 7.4): -1.6519624
• Log P: -0.58469707
• 摩尔折射率: 102.7681 cm^3
• 极化性: 40.417515 Å^3
• 极化表面积: 92.42 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: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.41
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 5