N-[(2,5-dichlorophenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 576398
• 分子式: C17H23Cl2N3O
• 平均质量: 356.29002
• 单一同位素质量: 355.12181773
• SMILES: N1(C(C(=O)NCc2c(ccc(c2)Cl)Cl)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCc1cc(Cl)ccc1Cl)CCNCC2
• InChI: InChI=1S/C17H23Cl2N3O/c1-22-11-17(4-6-20-7-5-17)9-15(22)16(23)21-10-12-8-13(18)2-3-14(12)19/h2-3,8,15,20H,4-7,9-11H2,1H3,(H,21,23)
• InChIKey: IDSAJYGFKKFRGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dichlorophenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(2,5-dichlorophenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(2,5-dichlorobenzyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.015963
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.5802827
• LogD (pH = 7.4): -1.3313857
• Log P: 2.238232
• 摩尔折射率: 94.4 cm^3
• 极化性: 37.131584 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.5
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3