3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[2-(morpholin-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 769014
• 分子式: C20H36N4O5
• 平均质量: 412.52364
• 单一同位素质量: 412.26857027
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(N1CCOCC1)C)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)C(N1CCOCC1)C)C
• InChI: InChI=1S/C20H36N4O5/c1-17(22-11-14-28-15-12-22)18(25)23-6-4-20(5-7-23)16-24(19(26)29-20)9-8-21(2)10-13-27-3/h17H,4-16H2,1-3H3
• InChIKey: ZYLNOKSBUAVOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[2-(morpholin-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[2-(morpholin-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(2-morpholin-4-ylpropanoyl)-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): -3.952007
• LogD (pH = 7.4): -1.5487744
• Log P: -0.74426955
• 摩尔折射率: 109.5858 cm^3
• 极化性: 42.987072 Å^3
• 极化表面积: 74.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.42
• LOG S: -3.16
• 极化表面积: 74.79 Å^2
• 可自由旋转的化学键: 8