7-{1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazole-5-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 553462
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(n(nc(c1)C)CCN(C)C)C(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN(CCn1nc(cc1C(=O)N1CCCC2(C1)OC(=O)N(C2)C)C)C
• InChI: InChI=1S/C17H27N5O3/c1-13-10-14(22(18-13)9-8-19(2)3)15(23)21-7-5-6-17(12-21)11-20(4)16(24)25-17/h10H,5-9,11-12H2,1-4H3
• InChIKey: MXAPONQVUIGATJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazole-5-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{2-[2-(dimethylamino)ethyl]-5-methylpyrazole-3-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-({1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-5-yl}carbonyl)-3-methyl-1-oxa-3,7-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): -2.860767
• LogD (pH = 7.4): -1.0886428
• Log P: -0.14824758
• 摩尔折射率: 105.367 cm^3
• 极化性: 35.787727 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: -1.12
• LOG S: -2.1
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4