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

• ChemBase编号: 414603
• 分子式: C20H32N4O2S
• 平均质量: 392.55868
• 单一同位素质量: 392.22459728
• SMILES: c1(c(nns1)C(C)C)CN1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)Cc1snnc1C(C)C
• InChI: InChI=1S/C20H32N4O2S/c1-15(2)19-17(27-22-21-19)13-23-9-7-20(8-10-23)6-5-18(25)24(14-20)12-16-4-3-11-26-16/h15-16H,3-14H2,1-2H3
• InChIKey: GVIBBCCOEWLALV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.06610523
• LogD (pH = 7.4): 1.685599
• Log P: 2.3138442
• 摩尔折射率: 107.8925 cm^3
• 极化性: 41.587467 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.66
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5