2-(3-methoxypropyl)-8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 655265
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(nnc(o1)C)CN1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)Cc1nnc(o1)C
• InChI: InChI=1S/C16H26N4O3/c1-13-17-18-14(23-13)11-19-7-4-16(5-8-19)10-15(21)20(12-16)6-3-9-22-2/h3-12H2,1-2H3
• InChIKey: MCWOFXZQCZZOAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxypropyl)-8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0053067
• LogD (pH = 7.4): -1.6129133
• Log P: -1.4547276
• 摩尔折射率: 87.764 cm^3
• 极化性: 33.162502 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.05
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6