{9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 383232
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c1(onc(c1)C)CN1CCC2(C(CN(Cc3ncsc3)CC2)CO)CC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1onc(c1)C)Cc1cscn1
• InChI: InChI=1S/C19H28N4O2S/c1-15-8-18(25-21-15)11-22-5-2-19(3-6-22)4-7-23(9-16(19)12-24)10-17-13-26-14-20-17/h8,13-14,16,24H,2-7,9-12H2,1H3
• InChIKey: MOHVSMMLDXYSEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: [9-[(3-methylisoxazol-5-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.413726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.144876
• LogD (pH = 7.4): -0.8548177
• Log P: 0.44568405
• 摩尔折射率: 103.8026 cm^3
• 极化性: 39.771263 Å^3
• 极化表面积: 65.63 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: 6
• 质子供体: 1
• Log P: -0.47
• LOG S: -0.54
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5