N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 758276
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: O1c2c(CC1(C)C)cc(CNC(=O)C1NCC3(C1)CCNCC3)cc2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C20H29N3O2/c1-19(2)10-15-9-14(3-4-17(15)25-19)12-22-18(24)16-11-20(13-23-16)5-7-21-8-6-20/h3-4,9,16,21,23H,5-8,10-13H2,1-2H3,(H,22,24)
• InChIKey: MCVMIZSBAYABOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.384454
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.214285
• LogD (pH = 7.4): -3.9244094
• Log P: 1.2264636
• 摩尔折射率: 98.3255 cm^3
• 极化性: 38.778492 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.43
• LOG S: -2.93
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3