9-[(2R)-2-hydroxy-3-methylbutanoyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 707369
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H](C(C)C)O)CC2)Cc1ncc(nc1)C
• Canonical SMILES: CC([C@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C)O)C
• InChI: InChI=1S/C20H30N4O3/c1-14(2)18(26)19(27)23-8-6-20(7-9-23)5-4-17(25)24(13-20)12-16-11-21-15(3)10-22-16/h10-11,14,18,26H,4-9,12-13H2,1-3H3/t18-/m1/s1
• InChIKey: CKPOQMSJJAEPSA-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2R)-2-hydroxy-3-methylbutanoyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2R)-2-hydroxy-3-methylbutanoyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2R)-2-hydroxy-3-methylbutanoyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.947268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55742633
• LogD (pH = 7.4): -0.55741256
• Log P: -0.55741113
• 摩尔折射率: 100.9812 cm^3
• 极化性: 39.529613 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.21
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4