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

• ChemBase编号: 826243
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(n(nc(c1)C)CCN(C)C)C(=O)N1CCC2(OC(=O)N(C2)CC)CC1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cc(nn1CCN(C)C)C
• InChI: InChI=1S/C18H29N5O3/c1-5-21-13-18(26-17(21)25)6-8-22(9-7-18)16(24)15-12-14(2)19-23(15)11-10-20(3)4/h12H,5-11,13H2,1-4H3
• InChIKey: RAGDJDDMZODJJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazole-5-carbonyl}-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{2-[2-(dimethylamino)ethyl]-5-methylpyrazole-3-carbonyl}-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-({1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-5-yl}carbonyl)-3-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): -2.9613848
• LogD (pH = 7.4): -1.1892618
• Log P: -0.24884257
• 摩尔折射率: 110.3364 cm^3
• 极化性: 37.61979 Å^3
• 极化表面积: 70.91 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: 5
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.79
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5