2-(oxolan-2-ylmethyl)-8-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 558924
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC2(CN(C(=O)C2)CC2OCCC2)CC1
• Canonical SMILES: O=C1CC2(CN1CC1CCCO1)CCN(CC2)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C20H29N3O4/c1-14(2)17-10-16(21-27-17)19(25)22-7-5-20(6-8-22)11-18(24)23(13-20)12-15-4-3-9-26-15/h10,14-15H,3-9,11-13H2,1-2H3
• InChIKey: GOTJPJMSZHPOHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-8-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5-isopropyl-1,2-oxazole-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-isopropyl-3-isoxazolyl)carbonyl]-2-(tetrahydro-2-furanylmethyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9672538
• LogD (pH = 7.4): 0.9672542
• Log P: 0.9672542
• 摩尔折射率: 100.9609 cm^3
• 极化性: 38.326073 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.92
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4