N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 541282
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)C1NCC2(C1)CCNCC2)C
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H29N5O/c1-12-14(13(2)22-21-12)4-3-7-19-16(23)15-10-17(11-20-15)5-8-18-9-6-17/h15,18,20H,3-11H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: CZITXXDNBUCFQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.051171
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -6.4287906
• LogD (pH = 7.4): -5.1359167
• Log P: 0.015439953
• 摩尔折射率: 92.2803 cm^3
• 极化性: 35.561848 Å^3
• 极化表面积: 81.84 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: 4
• Log P: 0.27
• LOG S: -3.07
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 5