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

• ChemBase编号: 590993
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(C(=O)NCCOc2c(C)cccc2)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCCOc1ccccc1C)CCN(CC2)C
• InChI: InChI=1S/C22H35N3O2/c1-4-12-25-17-22(9-13-24(3)14-10-22)16-19(25)21(26)23-11-15-27-20-8-6-5-7-18(20)2/h5-8,19H,4,9-17H2,1-3H3,(H,23,26)
• InChIKey: IAFQVWDLIPATBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.679155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.692454
• LogD (pH = 7.4): -1.0608443
• Log P: 2.7255187
• 摩尔折射率: 110.3385 cm^3
• 极化性: 43.204144 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.37
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7