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

• ChemBase编号: 540540
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(nnc(o1)CN1CC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CCC1)C1CC1
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)Cc2nnc(o2)C2CC2)CCC1=O
• InChI: InChI=1S/C21H28N6O2/c1-15-9-23-17(10-22-15)11-27-14-21(7-5-19(27)28)6-2-8-26(13-21)12-18-24-25-20(29-18)16-3-4-16/h9-10,16H,2-8,11-14H2,1H3
• InChIKey: XLZUHQTUNRAGDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-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): -2.0234501
• LogD (pH = 7.4): -0.7110436
• Log P: -0.5854692
• 摩尔折射率: 108.0694 cm^3
• 极化性: 41.286533 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.07
• LOG S: -3.34
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5