3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 540407
• 分子式: C21H35N5O3
• 平均质量: 405.5343
• 单一同位素质量: 405.27399001
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1onc(c1)C)CC2)CCCN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)CCCN1CC2(OC1=O)CCN(CC2)Cc1onc(c1)C)C
• InChI: InChI=1S/C21H35N5O3/c1-17-13-19(29-22-17)15-25-11-6-21(7-12-25)16-26(20(27)28-21)9-4-8-24-10-5-18(14-24)23(2)3/h13,18H,4-12,14-16H2,1-3H3
• InChIKey: SNAVFBMPQKQZSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-[(3-methylisoxazol-5-yl)methyl]-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): -5.7230697
• LogD (pH = 7.4): -2.6317284
• Log P: 0.0012452956
• 摩尔折射率: 113.2484 cm^3
• 极化性: 43.687786 Å^3
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.59
• LOG S: -1.65
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 7