8-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 609229
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CN(Cc1ncccc1)C)CC2)CC(C)C
• Canonical SMILES: CN(Cc1ccccn1)CC(=O)N1CCC2(CC1)CC(=O)N(C2)CC(C)C
• InChI: InChI=1S/C21H32N4O2/c1-17(2)13-25-16-21(12-19(25)26)7-10-24(11-8-21)20(27)15-23(3)14-18-6-4-5-9-22-18/h4-6,9,17H,7-8,10-16H2,1-3H3
• InChIKey: YAWPFZBNMKPABO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-isobutyl-8-[N-methyl-N-(2-pyridinylmethyl)glycyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 极化性: 41.378147 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.032626547
• LogD (pH = 7.4): 0.56743693
• Log P: 0.58111274
• 摩尔折射率: 105.9271 cm^3

Provided by Chembridge

• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.06