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

• ChemBase编号: 826066
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H](CC(C)C)N)CC2)CCc1nc[nH]c1
• Canonical SMILES: CC(C[C@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)N)C
• InChI: InChI=1S/C20H33N5O2/c1-15(2)11-17(21)19(27)24-9-6-20(7-10-24)5-3-18(26)25(13-20)8-4-16-12-22-14-23-16/h12,14-15,17H,3-11,13,21H2,1-2H3,(H,22,23)/t17-/m1/s1
• InChIKey: HPMQOYYDBNOMFV-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2R)-2-amino-4-methylpentanoyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2R)-2-amino-4-methylpentanoyl]-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-D-leucyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.101827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.339507
• LogD (pH = 7.4): -0.9873244
• Log P: 0.124839425
• 摩尔折射率: 104.6932 cm^3
• 极化性: 40.942524 Å^3
• 极化表面积: 95.32 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.59
• 极化表面积: 95.32 Å^2