8-methyl-2-propyl-3-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 703544
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1(C(=O)C2N(CC3(C2)CCN(CC3)C)CCC)CC(n2nccc2)C1
• Canonical SMILES: CCCN1CC2(CC1C(=O)N1CC(C1)n1cccn1)CCN(CC2)C
• InChI: InChI=1S/C19H31N5O/c1-3-8-22-15-19(5-10-21(2)11-6-19)12-17(22)18(25)23-13-16(14-23)24-9-4-7-20-24/h4,7,9,16-17H,3,5-6,8,10-15H2,1-2H3
• InChIKey: WNUOEVHKMMQDJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-propyl-3-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-methyl-2-propyl-3-[3-(pyrazol-1-yl)azetidine-1-carbonyl]-2,8-diazaspiro[4.5]decane
• 别名: 8-methyl-2-propyl-3-{[3-(1H-pyrazol-1-yl)-1-azetidinyl]carbonyl}-2,8-diazaspiro[4.5]decane

理论计算性质

Provided by Chembridge

• Log P: 0.92
• LOG S: -2.5
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 110.3354 cm^3
• 极化性: 38.67596 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.633631
• LogD (pH = 7.4): -3.0557604
• Log P: 0.90954685