N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 708129
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: N1(C(C(=O)NCCOCc2ccc(Cl)cc2)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCCOCc1ccc(cc1)Cl)CCNCC2
• InChI: InChI=1S/C19H28ClN3O2/c1-23-14-19(6-8-21-9-7-19)12-17(23)18(24)22-10-11-25-13-15-2-4-16(20)5-3-15/h2-5,17,21H,6-14H2,1H3,(H,22,24)
• InChIKey: XIQMGWNMBMQYDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.856312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.2814775
• LogD (pH = 7.4): -2.0316784
• Log P: 1.5872117
• 摩尔折射率: 100.6387 cm^3
• 极化性: 39.625004 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.28
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6