3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(3-methyl-1,2-oxazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 513100
• 分子式: C18H28N4O5
• 平均质量: 380.43872
• 单一同位素质量: 380.20597002
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCN(CCOC)C)CC2)onc(c1)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1onc(c1)C)C
• InChI: InChI=1S/C18H28N4O5/c1-14-12-15(27-19-14)16(23)21-6-4-18(5-7-21)13-22(17(24)26-18)9-8-20(2)10-11-25-3/h12H,4-11,13H2,1-3H3
• InChIKey: ODIPSTAVTKQBGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(3-methyl-1,2-oxazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(3-methyl-1,2-oxazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[(3-methylisoxazol-5-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): -3.2737734
• LogD (pH = 7.4): -1.5018783
• Log P: -0.71594065
• 摩尔折射率: 99.1699 cm^3
• 极化性: 37.643967 Å^3
• 极化表面积: 88.35 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: -1.87
• LOG S: -1.69
• 极化表面积: 88.35 Å^2
• 可自由旋转的化学键: 7