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

• ChemBase编号: 858287
• 分子式: C14H23N3O4
• 平均质量: 297.35012
• 单一同位素质量: 297.16885623
• SMILES: C1(=O)N(CC2(O1)CCN(CC(=O)N1CCOCC1)CC2)C
• Canonical SMILES: O=C(N1CCOCC1)CN1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C14H23N3O4/c1-15-11-14(21-13(15)19)2-4-16(5-3-14)10-12(18)17-6-8-20-9-7-17/h2-11H2,1H3
• InChIKey: GNSLAQWWGPBUAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[2-(morpholin-4-yl)-2-oxoethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[2-(morpholin-4-yl)-2-oxoethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-(2-morpholin-4-yl-2-oxoethyl)-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): -3.077811
• LogD (pH = 7.4): -1.5361344
• Log P: -1.2847028
• 摩尔折射率: 76.0293 cm^3
• 极化性: 29.744177 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.16
• LOG S: -2.81
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 2