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

• ChemBase编号: 655348
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: C(=O)(C1NCC2(C1)CCNCC2)N(Cc1sccc1)CCCO
• Canonical SMILES: OCCCN(C(=O)C1NCC2(C1)CCNCC2)Cc1cccs1
• InChI: InChI=1S/C17H27N3O2S/c21-9-2-8-20(12-14-3-1-10-23-14)16(22)15-11-17(13-19-15)4-6-18-7-5-17/h1,3,10,15,18-19,21H,2,4-9,11-13H2
• InChIKey: XTVPFXCBVMQGIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932505
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -6.289611
• LogD (pH = 7.4): -5.026979
• Log P: 0.15350977
• 摩尔折射率: 92.44 cm^3
• 极化性: 36.35056 Å^3
• 极化表面积: 64.6 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: 3
• Log P: 0.03
• LOG S: -3.0
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6