[3-(furan-2-carbonyl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase编号: 638274
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)c2occc2)CC(C2(CC1)CCN(Cc1onc(c1)C)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1onc(c1)C)C(=O)c1ccco1
• InChI: InChI=1S/C20H27N3O4/c1-15-11-17(27-21-15)13-22-7-4-20(5-8-22)6-9-23(12-16(20)14-24)19(25)18-3-2-10-26-18/h2-3,10-11,16,24H,4-9,12-14H2,1H3
• InChIKey: PAUYIOHHDRCZEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6744692
• LogD (pH = 7.4): -0.91010106
• Log P: 0.12226168
• 摩尔折射率: 101.8364 cm^3
• 极化性: 38.367058 Å^3
• 极化表面积: 82.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.2
• 极化表面积: 82.95 Å^2
• 可自由旋转的化学键: 4