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

• ChemBase编号: 686838
• 分子式: C18H29N3OS
• 平均质量: 335.50736
• 单一同位素质量: 335.20313356
• SMILES: N1(C(C(=O)NCc2cscc2)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1cscc1)CCN(CC2)C
• InChI: InChI=1S/C18H29N3OS/c1-3-7-21-14-18(5-8-20(2)9-6-18)11-16(21)17(22)19-12-15-4-10-23-13-15/h4,10,13,16H,3,5-9,11-12,14H2,1-2H3,(H,19,22)
• InChIKey: YNDQEQXNYYMWCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.535259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.3121104
• LogD (pH = 7.4): -1.6706804
• Log P: 2.0729628
• 摩尔折射率: 96.4635 cm^3
• 极化性: 37.559116 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.35
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5