3-ethyl-8-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 615536
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cnc(nc1)N1CCOCC1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C18H25N5O4/c1-2-21-13-18(27-17(21)25)3-5-22(6-4-18)15(24)14-11-19-16(20-12-14)23-7-9-26-10-8-23/h11-12H,2-10,13H2,1H3
• InChIKey: KOMZKCOZPJYJIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(2-morpholin-4-ylpyrimidin-5-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.10194922
• LogD (pH = 7.4): -0.10189999
• Log P: -0.10189936
• 摩尔折射率: 99.0583 cm^3
• 极化性: 36.98113 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 3