3-[2-(dimethylamino)ethyl]-8-(2,6-dimethylpyrimidine-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 576735
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1nc(nc(c1)C)C)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cc(C)nc(n1)C)C
• InChI: InChI=1S/C18H27N5O3/c1-13-11-15(20-14(2)19-13)16(24)22-7-5-18(6-8-22)12-23(17(25)26-18)10-9-21(3)4/h11H,5-10,12H2,1-4H3
• InChIKey: CTZFLBYKMOQFTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-(2,6-dimethylpyrimidine-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-(2,6-dimethylpyrimidine-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-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): -2.901178
• LogD (pH = 7.4): -1.1180092
• Log P: -0.021546701
• 摩尔折射率: 97.7236 cm^3
• 极化性: 37.188694 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.27
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4