3-(pentan-2-yl)-8-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 779377
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C(CCC)C)CC2)c(nns1)CCC
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1snnc1CCC)C
• InChI: InChI=1S/C18H28N4O3S/c1-4-6-13(3)22-12-18(25-17(22)24)8-10-21(11-9-18)16(23)15-14(7-5-2)19-20-26-15/h13H,4-12H2,1-3H3
• InChIKey: PRODVDGPDCQIOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pentan-2-yl)-8-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(pentan-2-yl)-8-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(4-propyl-1,2,3-thiadiazol-5-yl)carbonyl]-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): 2.6345992
• LogD (pH = 7.4): 2.6345994
• Log P: 2.6345994
• 摩尔折射率: 100.3902 cm^3
• 极化性: 38.18744 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.29
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6