7-cyclopentyl-2-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 402499
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)CN(Cc2ncccc2)C)CC1
• Canonical SMILES: CN(Cc1ccccn1)CC(=O)N1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C22H32N4O2/c1-24(15-18-7-4-5-12-23-18)16-20(27)25-14-11-22(17-25)10-6-13-26(21(22)28)19-8-2-3-9-19/h4-5,7,12,19H,2-3,6,8-11,13-17H2,1H3
• InChIKey: GPYLMBJYCUTLQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[N-methyl-N-(pyridin-2-ylmethyl)glycyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.65497446
• LogD (pH = 7.4): 1.1897707
• Log P: 1.2034458
• 摩尔折射率: 108.6479 cm^3
• 极化性: 42.491802 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: 1.87
• LOG S: -2.3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5