2-(3-methoxypropyl)-9-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 335333
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC2(CC1)CCC(=O)N(C2)CCCOC
• InChI: InChI=1S/C21H36N4O2/c1-4-10-25-18(2)19(15-22-25)16-23-12-8-21(9-13-23)7-6-20(26)24(17-21)11-5-14-27-3/h15H,4-14,16-17H2,1-3H3
• InChIKey: WKUYCIAORMBPNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-9-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-9-[(5-methyl-1-propylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-9-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2,9-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): -1.5920678
• LogD (pH = 7.4): 0.15108551
• Log P: 1.3189219
• 摩尔折射率: 120.9974 cm^3
• 极化性: 42.091698 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.35
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8