7-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 599908
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: C1(=O)N(CC2(O1)CN(Cc1scc(c1)CN(C)C)CCC2)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCCC2(C1)OC(=O)N(C2)C)C
• InChI: InChI=1S/C16H25N3O2S/c1-17(2)8-13-7-14(22-10-13)9-19-6-4-5-16(12-19)11-18(3)15(20)21-16/h7,10H,4-6,8-9,11-12H2,1-3H3
• InChIKey: YOUFHOOFGHZSLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-3-methyl-1-oxa-3,7-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): -3.450498
• LogD (pH = 7.4): 0.050618913
• Log P: 1.851559
• 摩尔折射率: 89.079 cm^3
• 极化性: 34.580772 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 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: -1.68
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4