3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(oxane-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 513129
• 分子式: C21H36N4O4
• 平均质量: 408.53494
• 单一同位素质量: 408.27365565
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1CCOCC1)CC2)CCN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)CCN1CC2(OC1=O)CCN(CC2)C(=O)C1CCOCC1)C
• InChI: InChI=1S/C21H36N4O4/c1-22(2)18-3-8-23(15-18)11-12-25-16-21(29-20(25)27)6-9-24(10-7-21)19(26)17-4-13-28-14-5-17/h17-18H,3-16H2,1-2H3
• InChIKey: LQQMRHDXIDUHMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(oxane-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(oxane-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(tetrahydro-2H-pyran-4-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): -4.0011325
• LogD (pH = 7.4): -2.6392539
• Log P: -0.55120414
• 摩尔折射率: 110.8813 cm^3
• 极化性: 43.381416 Å^3
• 极化表面积: 65.56 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: 0
• Log P: 0.19
• LOG S: -3.65
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 5