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

• ChemBase编号: 701177
• 分子式: C20H32N6O3
• 平均质量: 404.50648
• 单一同位素质量: 404.25358891
• SMILES: C1(=O)N(CC2(O1)CCN(c1cc(ncn1)OC)CC2)CCN1CC(CC1)N(C)C
• Canonical SMILES: COc1ncnc(c1)N1CCC2(CC1)OC(=O)N(C2)CCN1CCC(C1)N(C)C
• InChI: InChI=1S/C20H32N6O3/c1-23(2)16-4-7-24(13-16)10-11-26-14-20(29-19(26)27)5-8-25(9-6-20)17-12-18(28-3)22-15-21-17/h12,15-16H,4-11,13-14H2,1-3H3
• InChIKey: WGCOJCFSBKDSAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(6-methoxypyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(6-methoxypyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-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): -2.7203505
• LogD (pH = 7.4): -1.2892599
• Log P: 0.7997494
• 摩尔折射率: 112.1124 cm^3
• 极化性: 42.619335 Å^3
• 极化表面积: 74.27 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: 7
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.0
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 6