(1R,3S)-7-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 719523
• 分子式: C18H30ClN3O2
• 平均质量: 355.9027
• 单一同位素质量: 355.2026549
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCC2([C@@H](C[C@@H]2OCC)O)CC1
• Canonical SMILES: CCCCc1[nH]c(c(n1)CN1CCC2(CC1)[C@H](O)C[C@@H]2OCC)Cl
• InChI: InChI=1S/C18H30ClN3O2/c1-3-5-6-16-20-13(17(19)21-16)12-22-9-7-18(8-10-22)14(23)11-15(18)24-4-2/h14-15,23H,3-12H2,1-2H3,(H,20,21)/t14-,15+/m1/s1
• InChIKey: VAWGXCAKAPEKGF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.318251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50269306
• LogD (pH = 7.4): 1.6999325
• Log P: 1.7932311
• 摩尔折射率: 96.5605 cm^3
• 极化性: 37.981846 Å^3
• 极化表面积: 61.38 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -2.7
• 极化表面积: 61.38 Å^2