N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 359922
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(cn(nc1)C)CN(C(=O)C1NCC2(C1)CCNCC2)CCOC
• Canonical SMILES: COCCN(C(=O)C1NCC2(C1)CCNCC2)Cc1cnn(c1)C
• InChI: InChI=1S/C17H29N5O2/c1-21-11-14(10-20-21)12-22(7-8-24-2)16(23)15-9-17(13-19-15)3-5-18-6-4-17/h10-11,15,18-19H,3-9,12-13H2,1-2H3
• InChIKey: AMERCTCEOHKBQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.191543
• LogD (pH = 7.4): -5.9288006
• Log P: -0.7483448
• 摩尔折射率: 104.3393 cm^3
• 极化性: 36.34063 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.97
• LOG S: -2.13
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6