N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 481510
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c12n(ncc1CNC(=O)C1NCC3(C1)CCNCC3)cccn2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1cnn2c1nccc2
• InChI: InChI=1S/C16H22N6O/c23-15(13-8-16(11-20-13)2-5-17-6-3-16)19-9-12-10-21-22-7-1-4-18-14(12)22/h1,4,7,10,13,17,20H,2-3,5-6,8-9,11H2,(H,19,23)
• InChIKey: RLKUKHSFGIWDHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.9368515
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -7.113938
• LogD (pH = 7.4): -5.8239865
• Log P: -0.6731786
• 摩尔折射率: 97.2113 cm^3
• 极化性: 33.611023 Å^3
• 极化表面积: 83.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.43
• LOG S: -1.58
• 极化表面积: 83.35 Å^2
• 可自由旋转的化学键: 3