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

• ChemBase编号: 634766
• 分子式: C17H32N4O4
• 平均质量: 356.46038
• 单一同位素质量: 356.24235552
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(N)(C)C)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)C(N)(C)C)C
• InChI: InChI=1S/C17H32N4O4/c1-16(2,18)14(22)20-7-5-17(6-8-20)13-21(15(23)25-17)10-9-19(3)11-12-24-4/h5-13,18H2,1-4H3
• InChIKey: FAYAFQUOPCBVAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-amino-2-methylpropanoyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-amino-2-methylpropanoyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(2-methylalanyl)-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: 1
• LogD (pH = 5.5): -6.247011
• LogD (pH = 7.4): -2.947667
• Log P: -0.9086315
• 摩尔折射率: 95.1553 cm^3
• 极化性: 37.481 Å^3
• 极化表面积: 88.34 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: 6
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.47
• 极化表面积: 88.34 Å^2
• 可自由旋转的化学键: 7