3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-(6-methoxypyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 388505
• 分子式: C21H34N6O3
• 平均质量: 418.53306
• 单一同位素质量: 418.26923898
• SMILES: C1(=O)N(CC2(O1)CCN(c1cc(ncn1)OC)CC2)CCCN1CC(CC1)N(C)C
• Canonical SMILES: COc1ncnc(c1)N1CCC2(CC1)OC(=O)N(C2)CCCN1CCC(C1)N(C)C
• InChI: InChI=1S/C21H34N6O3/c1-24(2)17-5-10-25(14-17)8-4-9-27-15-21(30-20(27)28)6-11-26(12-7-21)18-13-19(29-3)23-16-22-18/h13,16-17H,4-12,14-15H2,1-3H3
• InChIKey: KKOUYPILHRJBQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-(6-methoxypyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-(6-methoxypyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-(6-methoxypyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.8149226
• LogD (pH = 7.4): -1.3402418
• Log P: 0.85970914
• 摩尔折射率: 116.9778 cm^3
• 极化性: 44.455032 Å^3
• 极化表面积: 74.27 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: 1.22
• LOG S: -2.29
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 7