8-[(2S)-2-aminohexanoyl]-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 548491
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)[C@@H](N)CCCC)CC3)c(onc1C)C
• Canonical SMILES: CCCC[C@@H](C(=O)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C)N
• InChI: InChI=1S/C20H32N4O3/c1-4-5-6-17(21)19(26)23-9-7-20(8-10-23)11-18(25)24(13-20)12-16-14(2)22-27-15(16)3/h17H,4-13,21H2,1-3H3/t17-/m0/s1
• InChIKey: XENGGLLBPKYDHF-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2S)-2-aminohexanoyl]-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2S)-2-aminohexanoyl]-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-8-L-norleucyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3463068
• LogD (pH = 7.4): -0.73371345
• Log P: 0.33328262
• 摩尔折射率: 104.1958 cm^3
• 极化性: 39.97031 Å^3
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.08
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6