8-methyl-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane

• ChemBase编号: 369514
• 分子式: C14H22N2S
• 平均质量: 250.40288
• 单一同位素质量: 250.15036971
• SMILES: N1(Cc2cscc2)CC2(CC1)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)Cc1cscc1
• InChI: InChI=1S/C14H22N2S/c1-15-6-3-14(4-7-15)5-8-16(12-14)10-13-2-9-17-11-13/h2,9,11H,3-8,10,12H2,1H3
• InChIKey: XFBAGAGGGJQJGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-methyl-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane
• 别名: 8-methyl-2-(3-thienylmethyl)-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -4.698894
• LogD (pH = 7.4): -2.4650786
• Log P: 2.0869594
• 摩尔折射率: 74.6421 cm^3
• 极化性: 28.990213 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.22
• LOG S: -1.92
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2