7-(cyclobutylmethyl)-2-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 842878
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: c1(c(nns1)C(C)C)CN1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1snnc1C(C)C)CC1CCC1
• InChI: InChI=1S/C19H30N4OS/c1-14(2)17-16(25-21-20-17)12-22-10-8-19(13-22)7-4-9-23(18(19)24)11-15-5-3-6-15/h14-15H,3-13H2,1-2H3
• InChIKey: ZTSJIWDOKVVDBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26803735
• LogD (pH = 7.4): 2.0089107
• Log P: 3.1877668
• 摩尔折射率: 101.6316 cm^3
• 极化性: 39.037903 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.62
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5