2-[2-(dimethylamino)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 648337
• 分子式: C18H31N5OS
• 平均质量: 365.53664
• 单一同位素质量: 365.22493164
• SMILES: c1(sc(nn1)CCC)N1CCC2(CN(C(=O)CC2)CCN(C)C)CC1
• Canonical SMILES: CCCc1nnc(s1)N1CCC2(CC1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C18H31N5OS/c1-4-5-15-19-20-17(25-15)22-10-8-18(9-11-22)7-6-16(24)23(14-18)13-12-21(2)3/h4-14H2,1-3H3
• InChIKey: BKPWJOJQSLFCPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-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): -1.1427523
• LogD (pH = 7.4): 0.6125794
• Log P: 1.7119429
• 摩尔折射率: 104.1409 cm^3
• 极化性: 39.053547 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.99
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6