2-cyclopentyl-9-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 476328
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: n1c(noc1CN1CCC2(CN(C(=O)CC2)C2CCCC2)CC1)C(C)C
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C20H32N4O2/c1-15(2)19-21-17(26-22-19)13-23-11-9-20(10-12-23)8-7-18(25)24(14-20)16-5-3-4-6-16/h15-16H,3-14H2,1-2H3
• InChIKey: TUXMXWGKGMBGAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2761914
• LogD (pH = 7.4): 2.6738257
• Log P: 2.8338711
• 摩尔折射率: 101.9449 cm^3
• 极化性: 39.063698 Å^3

Provided by Chembridge

• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.04