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

• ChemBase编号: 705278
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)C1N(CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)N(C1CC1)Cc1cnn(c1)C)CCN(CC2)C
• InChI: InChI=1S/C21H35N5O/c1-4-9-25-16-21(7-10-23(2)11-8-21)12-19(25)20(27)26(18-5-6-18)15-17-13-22-24(3)14-17/h13-14,18-19H,4-12,15-16H2,1-3H3
• InChIKey: MTEGMFIBCUYGFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-8-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-cyclopropyl-8-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-cyclopropyl-8-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-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: 0
• LogD (pH = 5.5): -5.1539783
• LogD (pH = 7.4): -2.5881824
• Log P: 1.4096215
• 摩尔折射率: 120.369 cm^3
• 极化性: 42.275394 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.72
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6