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

• ChemBase编号: 671402
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C(=O)([C@H]([C@H](O)C)N)N1CCC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CC1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C)N)O
• InChI: InChI=1S/C19H29N5O3/c1-13-9-22-15(10-21-13)11-24-12-19(4-3-16(24)26)5-7-23(8-6-19)18(27)17(20)14(2)25/h9-10,14,17,25H,3-8,11-12,20H2,1-2H3/t14-,17+/m1/s1
• InChIKey: GUAAXIJIJOZGLV-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.84
• LOG S: -2.53
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 99.6056 cm^3
• 极化性: 39.224087 Å^3
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.705649
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.504899
• LogD (pH = 7.4): -2.81143
• Log P: -2.1821232