8-{2-[methyl(propan-2-yl)amino]acetyl}-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 551315
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CN(C(C)C)C)CCC2)Cc1cnccc1
• Canonical SMILES: CC(N(CC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1)C)C
• InChI: InChI=1S/C21H32N4O2/c1-17(2)23(3)14-20(27)24-11-5-8-21(15-24)9-7-19(26)25(16-21)13-18-6-4-10-22-12-18/h4,6,10,12,17H,5,7-9,11,13-16H2,1-3H3
• InChIKey: XZGBMKIQQUBWIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[methyl(propan-2-yl)amino]acetyl}-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-{2-[isopropyl(methyl)amino]acetyl}-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(N-isopropyl-N-methylglycyl)-2-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9615583
• LogD (pH = 7.4): -0.12109674
• Log P: 0.62919676
• 摩尔折射率: 106.3195 cm^3
• 极化性: 41.377247 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -1.54
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5