3-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}-2,8-diazaspiro[4.5]decane

• ChemBase编号: 694419
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: C(=O)(N1CCC(Cn2ncc(c2)C)CC1)C1NCC2(C1)CCNCC2
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C19H31N5O/c1-15-11-22-24(12-15)13-16-2-8-23(9-3-16)18(25)17-10-19(14-21-17)4-6-20-7-5-19/h11-12,16-17,20-21H,2-10,13-14H2,1H3
• InChIKey: XOZWCAVUXBNOQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 3-{4-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl}-2,8-diazaspiro[4.5]decane
• 别名: 3-({4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-piperidinyl}carbonyl)-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.085215
• LogD (pH = 7.4): -4.822861
• Log P: 0.3580622
• 摩尔折射率: 110.0634 cm^3
• 极化性: 38.519054 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.21
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3