3-[2-(dimethylamino)ethyl]-8-[4-(thiophen-2-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 630783
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCCc1sccc1)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)CCCc1cccs1)C
• InChI: InChI=1S/C19H29N3O3S/c1-20(2)12-13-22-15-19(25-18(22)24)8-10-21(11-9-19)17(23)7-3-5-16-6-4-14-26-16/h4,6,14H,3,5,7-13,15H2,1-2H3
• InChIKey: DRUBSWKOCPCPSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-[4-(thiophen-2-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-[4-(thiophen-2-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-[4-(2-thienyl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1545577
• LogD (pH = 7.4): 0.60127443
• Log P: 1.6973022
• 摩尔折射率: 102.5127 cm^3
• 极化性: 39.811863 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.03
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7