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

• ChemBase编号: 390001
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: n1c([nH]cc1C)CN1CCC2(C(CN(Cc3onc(c3)C)CC2)CO)CC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1[nH]cc(n1)C)Cc1onc(c1)C
• InChI: InChI=1S/C20H31N5O2/c1-15-9-18(27-23-15)12-25-8-5-20(17(11-25)14-26)3-6-24(7-4-20)13-19-21-10-16(2)22-19/h9-10,17,26H,3-8,11-14H2,1-2H3,(H,21,22)
• InChIKey: XZZVWEVXBVMHCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993769
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.149622
• LogD (pH = 7.4): -1.6622539
• Log P: -0.20851402
• 摩尔折射率: 105.9897 cm^3
• 极化性: 40.563328 Å^3
• 极化表面积: 81.42 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: 2
• Log P: -0.11
• LOG S: -0.82
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 5