7-methyl-2-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 648941
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: C12(C(=O)N(CCC2)C)CN(c2nc(C(=O)N3CCOCC3)cnc2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)c1cncc(n1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H25N5O3/c1-21-5-2-3-18(17(21)25)4-6-23(13-18)15-12-19-11-14(20-15)16(24)22-7-9-26-10-8-22/h11-12H,2-10,13H2,1H3
• InChIKey: CSJBBCNSWMOIOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[6-(morpholin-4-ylcarbonyl)pyrazin-2-yl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.34234732
• LogD (pH = 7.4): -0.3423463
• Log P: -0.3423463
• 摩尔折射率: 96.6735 cm^3
• 极化性: 36.24748 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.02
• LOG S: -2.26
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2