N-[(2,4-dichloro-6-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 724440
• 分子式: C17H23Cl2N3O
• 平均质量: 356.29002
• 单一同位素质量: 355.12181773
• SMILES: c1(c(cc(cc1C)Cl)Cl)CNC(=O)C1NCC2(C1)CCNCC2
• Canonical SMILES: Clc1cc(C)c(c(c1)Cl)CNC(=O)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C17H23Cl2N3O/c1-11-6-12(18)7-14(19)13(11)9-21-16(23)15-8-17(10-22-15)2-4-20-5-3-17/h6-7,15,20,22H,2-5,8-10H2,1H3,(H,21,23)
• InChIKey: JSRYUAHOWSDNGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dichloro-6-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(2,4-dichloro-6-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(2,4-dichloro-6-methylbenzyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.048152
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -4.072088
• LogD (pH = 7.4): -2.781778
• Log P: 2.3686054
• 摩尔折射率: 94.1465 cm^3
• 极化性: 37.061516 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: 2.14
• LOG S: -3.62
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 3