2-[(5-methylpyrazin-2-yl)methyl]-9-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 419572
• 分子式: C20H28N6OS
• 平均质量: 400.54092
• 单一同位素质量: 400.20453055
• SMILES: s1c(nnc1C(C)C)N1CCC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)c1nnc(s1)C(C)C
• InChI: InChI=1S/C20H28N6OS/c1-14(2)18-23-24-19(28-18)25-8-6-20(7-9-25)5-4-17(27)26(13-20)12-16-11-21-15(3)10-22-16/h10-11,14H,4-9,12-13H2,1-3H3
• InChIKey: LBNQCALYVBEOCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-isopropyl-1,3,4-thiadiazol-2-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-isopropyl-1,3,4-thiadiazol-2-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2936556
• LogD (pH = 7.4): 1.2936859
• Log P: 1.2936863
• 摩尔折射率: 110.4634 cm^3
• 极化性: 41.58551 Å^3
• 极化表面积: 75.11 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: 0
• Log P: 0.59
• LOG S: -2.62
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4