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

• ChemBase编号: 566793
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ncccc1)CC2)CCCN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccccn1)C
• InChI: InChI=1S/C22H33N5O3/c1-24(2)18-7-13-25(16-18)11-5-12-27-17-22(30-21(27)29)8-14-26(15-9-22)20(28)19-6-3-4-10-23-19/h3-4,6,10,18H,5,7-9,11-17H2,1-2H3
• InChIKey: SMYXMOUSSFOLKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4943726
• LogD (pH = 7.4): -2.0888894
• Log P: 0.11010216
• 摩尔折射率: 115.1376 cm^3
• 极化性: 44.51842 Å^3
• 极化表面积: 69.22 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: 6
• 质子供体: 0
• Log P: 0.07
• LOG S: -3.6
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6