2-methyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 587674
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: N1(C(C(=O)NCC2(CC2)Cn2nccc2)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCC1(CC1)Cn1cccn1)CCNCC2
• InChI: InChI=1S/C18H29N5O/c1-22-13-17(5-8-19-9-6-17)11-15(22)16(24)20-12-18(3-4-18)14-23-10-2-7-21-23/h2,7,10,15,19H,3-6,8-9,11-14H2,1H3,(H,20,24)
• InChIKey: DFZNHELKHFSXTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 2-methyl-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 2-methyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.512417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.7337513
• LogD (pH = 7.4): -3.484173
• Log P: 0.10315933
• 摩尔折射率: 104.9927 cm^3
• 极化性: 36.835243 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: -0.36
• LOG S: -2.62
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5