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

• ChemBase编号: 702397
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)c2c[nH]cc2)CC(C2(CC1)CCN(Cc1onc(c1)C)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1onc(c1)C)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C20H28N4O3/c1-15-10-18(27-22-15)13-23-7-3-20(4-8-23)5-9-24(12-17(20)14-25)19(26)16-2-6-21-11-16/h2,6,10-11,17,21,25H,3-5,7-9,12-14H2,1H3
• InChIKey: AKUHVGDQBONZGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.629445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.654832
• LogD (pH = 7.4): -0.89046365
• Log P: 0.14189915
• 摩尔折射率: 104.2043 cm^3
• 极化性: 39.181595 Å^3
• 极化表面积: 85.6 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: 5
• 质子供体: 2
• Log P: -1.48
• LOG S: -1.95
• 极化表面积: 85.6 Å^2
• 可自由旋转的化学键: 4