8-(2-amino-2-methylpropyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 729389
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1(C(=O)CCC2(C1)CN(CC(N)(C)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)CC(N)(C)C
• InChI: InChI=1S/C19H31N5O/c1-15-9-22-16(10-21-15)11-24-14-19(7-5-17(24)25)6-4-8-23(13-19)12-18(2,3)20/h9-10H,4-8,11-14,20H2,1-3H3
• InChIKey: ZIKRWCGHBMOBSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-amino-2-methylpropyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-amino-2-methylpropyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2-amino-2-methylpropyl)-2-[(5-methyl-2-pyrazinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.1900315
• LogD (pH = 7.4): -3.0589828
• Log P: -0.36724153
• 摩尔折射率: 98.3711 cm^3
• 极化性: 38.883152 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 0.28
• LOG S: -3.27
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4