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

• ChemBase编号: 727772
• 分子式: C16H21Cl2N3O
• 平均质量: 342.26344
• 单一同位素质量: 341.10616767
• SMILES: N1C(C(=O)NCc2cc(cc(c2)Cl)Cl)CC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C16H21Cl2N3O/c17-12-5-11(6-13(18)7-12)9-20-15(22)14-8-16(10-21-14)1-3-19-4-2-16/h5-7,14,19,21H,1-4,8-10H2,(H,20,22)
• InChIKey: GQTCONYQUMZOLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.952033
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -4.5855
• LogD (pH = 7.4): -3.295121
• Log P: 1.855184
• 摩尔折射率: 89.1053 cm^3
• 极化性: 35.29714 Å^3
• 极化表面积: 53.16 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: 3
• Log P: 1.68
• LOG S: -3.13
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 3