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

• ChemBase编号: 717666
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: C(=O)(C1NCC2(C1)CCNCC2)N(CCCc1cn(nc1)C)C
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C17H29N5O/c1-21(9-3-4-14-11-20-22(2)12-14)16(23)15-10-17(13-19-15)5-7-18-8-6-17/h11-12,15,18-19H,3-10,13H2,1-2H3
• InChIKey: PBPBDCAZDIZTIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.411426
• LogD (pH = 7.4): -5.1494327
• Log P: 0.031860594
• 摩尔折射率: 102.6518 cm^3
• 极化性: 35.63991 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.42
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5