N-{2-[ethyl(3-methylphenyl)amino]ethyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 452203
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(C(C(=O)NCCN(c2cc(ccc2)C)CC)CC2(C1)CCNCC2)C
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)C1CC2(CN1C)CCNCC2
• InChI: InChI=1S/C21H34N4O/c1-4-25(18-7-5-6-17(2)14-18)13-12-23-20(26)19-15-21(16-24(19)3)8-10-22-11-9-21/h5-7,14,19,22H,4,8-13,15-16H2,1-3H3,(H,23,26)
• InChIKey: UUEGJTRJWGDFMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.935471
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9459321
• LogD (pH = 7.4): -1.6199273
• Log P: 2.0856636
• 摩尔折射率: 108.4852 cm^3
• 极化性: 41.82924 Å^3
• 极化表面积: 47.61 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: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.63
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6