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

• ChemBase编号: 723511
• 分子式: C20H30ClN3O2
• 平均质量: 379.9241
• 单一同位素质量: 379.2026549
• SMILES: N1(C(C(=O)NCc2c(ccc(c2)Cl)OCCC)CC2(C1)CCNCC2)C
• Canonical SMILES: CCCOc1ccc(cc1CNC(=O)C1CC2(CN1C)CCNCC2)Cl
• InChI: InChI=1S/C20H30ClN3O2/c1-3-10-26-18-5-4-16(21)11-15(18)13-23-19(25)17-12-20(14-24(17)2)6-8-22-9-7-20/h4-5,11,17,22H,3,6-10,12-14H2,1-2H3,(H,23,25)
• InChIKey: BJTWUGWVAMDWMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.71437
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.454344
• LogD (pH = 7.4): -1.2057444
• Log P: 2.3558464
• 摩尔折射率: 105.331 cm^3
• 极化性: 41.445293 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: 2.53
• LOG S: -4.13
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6