2-methyl-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 447562
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1cc(ccc1)C)C(C)C
• Canonical SMILES: CN1CC2(CC1C(=O)N(C(C)C)Cc1cccc(c1)C)CCNCC2
• InChI: InChI=1S/C21H33N3O/c1-16(2)24(14-18-7-5-6-17(3)12-18)20(25)19-13-21(15-23(19)4)8-10-22-11-9-21/h5-7,12,16,19,22H,8-11,13-15H2,1-4H3
• InChIKey: ZLOLTTUZGVGVLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-isopropyl-2-methyl-N-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-isopropyl-2-methyl-N-(3-methylbenzyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.634668
• LogD (pH = 7.4): -1.4250436
• Log P: 2.540623
• 摩尔折射率: 103.8957 cm^3
• 极化性: 40.696236 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.84
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4