1-[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 476310
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: N1(N=C(CC1)C)CC(=O)N1CCC2(C(CNCC2)CO)CC1
• Canonical SMILES: OCC1CNCCC21CCN(CC2)C(=O)CN1CCC(=N1)C
• InChI: InChI=1S/C16H28N4O2/c1-13-2-7-20(18-13)11-15(22)19-8-4-16(5-9-19)3-6-17-10-14(16)12-21/h14,17,21H,2-12H2,1H3
• InChIKey: ZELLVIWXNLNLDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(3-methyl-4,5-dihydropyrazol-1-yl)ethanone
• 别名: {9-[(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41407
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.913832
• LogD (pH = 7.4): -4.1783204
• Log P: -1.6876906
• 摩尔折射率: 85.8832 cm^3
• 极化性: 33.530373 Å^3
• 极化表面积: 68.17 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: 2
• Log P: -2.37
• LOG S: -0.73
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 3