3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-(1H-pyrrole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 387642
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1[nH]ccc1)CC2)CCCN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc[nH]1)C
• InChI: InChI=1S/C21H33N5O3/c1-23(2)17-6-12-24(15-17)10-4-11-26-16-21(29-20(26)28)7-13-25(14-8-21)19(27)18-5-3-9-22-18/h3,5,9,17,22H,4,6-8,10-16H2,1-2H3
• InChIKey: JBFPUMSHOSNLFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-(1H-pyrrole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-(1H-pyrrole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-(1H-pyrrol-2-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.760599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6626499
• LogD (pH = 7.4): -2.2571821
• Log P: -0.058190502
• 摩尔折射率: 112.3028 cm^3
• 极化性: 43.12701 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.7
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6