8-[2-methyl-2-(morpholin-4-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 817779
• 分子式: C20H35N3O4
• 平均质量: 381.5096
• 单一同位素质量: 381.26275662
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(N1CCOCC1)(C)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)C(N1CCOCC1)(C)C)C
• InChI: InChI=1S/C20H35N3O4/c1-5-6-16(2)23-15-20(27-18(23)25)7-9-21(10-8-20)17(24)19(3,4)22-11-13-26-14-12-22/h16H,5-15H2,1-4H3
• InChIKey: ARSVUHAWZDAHOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-methyl-2-(morpholin-4-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-methyl-2-(morpholin-4-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-(2-methyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5620069
• LogD (pH = 7.4): 1.4212645
• Log P: 1.4573014
• 摩尔折射率: 103.5289 cm^3
• 极化性: 40.73655 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.15
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5