2-[(5-methylpyrazin-2-yl)methyl]-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 556246
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1ncsc1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)c1cscn1
• InChI: InChI=1S/C19H23N5O2S/c1-14-7-21-15(8-20-14)9-24-12-19(5-3-17(24)25)4-2-6-23(11-19)18(26)16-10-27-13-22-16/h7-8,10,13H,2-6,9,11-12H2,1H3
• InChIKey: HKXZGTJPPAJWJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(1,3-thiazol-4-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.14171313
• LogD (pH = 7.4): -0.14169772
• Log P: -0.14169753
• 摩尔折射率: 101.1424 cm^3
• 极化性: 38.74999 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.46
• LOG S: -2.93
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3