2-chloro-N-[2-({2-methyl-2,8-diazaspiro[4.5]decan-3-yl}formamido)ethyl]benzamide

• ChemBase编号: 642396
• 分子式: C19H27ClN4O2
• 平均质量: 378.89628
• 单一同位素质量: 378.1822538
• SMILES: N1(C(C(=O)NCCNC(=O)c2c(Cl)cccc2)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCCNC(=O)c1ccccc1Cl)CCNCC2
• InChI: InChI=1S/C19H27ClN4O2/c1-24-13-19(6-8-21-9-7-19)12-16(24)18(26)23-11-10-22-17(25)14-4-2-3-5-15(14)20/h2-5,16,21H,6-13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: LWYMPDQBBLHXOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-({2-methyl-2,8-diazaspiro[4.5]decan-3-yl}formamido)ethyl]benzamide
• IUPAC传统名: 2-chloro-N-[2-({2-methyl-2,8-diazaspiro[4.5]decan-3-yl}formamido)ethyl]benzamide
• 别名: N-{2-[(2-chlorobenzoyl)amino]ethyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.563556
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.1658444
• LogD (pH = 7.4): -2.9186068
• Log P: 0.78575134
• 摩尔折射率: 103.0467 cm^3
• 极化性: 39.962193 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.15
• LOG S: -3.4
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5