8-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 334303
• 分子式: C16H24ClN5O3
• 平均质量: 369.84646
• 单一同位素质量: 369.15676733
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCN(C)C)CC2)n(ncc1Cl)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1c(Cl)cnn1C)C
• InChI: InChI=1S/C16H24ClN5O3/c1-19(2)8-9-22-11-16(25-15(22)24)4-6-21(7-5-16)14(23)13-12(17)10-18-20(13)3/h10H,4-9,11H2,1-3H3
• InChIKey: WDMIJSDEQIDNEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(4-chloro-2-methylpyrazole-3-carbonyl)-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9848378
• LogD (pH = 7.4): -1.2290038
• Log P: -0.13297601
• 摩尔折射率: 105.8011 cm^3
• 极化性: 36.00689 Å^3
• 极化表面积: 70.91 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: 0
• Log P: 0.04
• LOG S: -3.24
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4