3-methyl-8-{2-[4-(propan-2-yl)morpholin-2-yl]acetyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 337308
• 分子式: C17H29N3O4
• 平均质量: 339.42986
• 单一同位素质量: 339.21580642
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CC1CN(C(C)C)CCO1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)OC(=O)N(C2)C)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C17H29N3O4/c1-13(2)20-8-9-23-14(11-20)10-15(21)19-6-4-17(5-7-19)12-18(3)16(22)24-17/h13-14H,4-12H2,1-3H3
• InChIKey: VMUIZZCIYQAXCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{2-[4-(propan-2-yl)morpholin-2-yl]acetyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(4-isopropylmorpholin-2-yl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4-isopropylmorpholin-2-yl)acetyl]-3-methyl-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): -2.1720178
• LogD (pH = 7.4): -0.5492629
• Log P: -0.21454
• 摩尔折射率: 89.5663 cm^3
• 极化性: 35.2345 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.09
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3