3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(5-methyl-1,3-oxazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 835116
• 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)ncoc1C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ncoc1C)C
• InChI: InChI=1S/C18H28N4O5/c1-14-15(19-13-26-14)16(23)21-6-4-18(5-7-21)12-22(17(24)27-18)9-8-20(2)10-11-25-3/h13H,4-12H2,1-3H3
• InChIKey: SSKCNZGFGHJYBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(5-methyl-1,3-oxazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(5-methyl-1,3-oxazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[(5-methyl-1,3-oxazol-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): -3.162386
• LogD (pH = 7.4): -1.390492
• Log P: -0.60455436
• 摩尔折射率: 98.746 cm^3
• 极化性: 37.64358 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: -1.63
• LOG S: -1.89
• 极化表面积: 88.35 Å^2
• 可自由旋转的化学键: 7