7-[(4-fluorophenyl)methyl]-2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 830925
• 分子式: C24H31FN4OS
• 平均质量: 442.5925432
• 单一同位素质量: 442.22026085
• SMILES: c1(C(=O)N2CC3(CN(Cc4ccc(F)cc4)CCC3)CC2)sc(nc1)CN1CCCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C24H31FN4OS/c25-20-6-4-19(5-7-20)15-28-12-3-8-24(17-28)9-13-29(18-24)23(30)21-14-26-22(31-21)16-27-10-1-2-11-27/h4-7,14H,1-3,8-13,15-18H2
• InChIKey: ALHXZTABANCAKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(4-fluorobenzyl)-2-{[2-(1-pyrrolidinylmethyl)-1,3-thiazol-5-yl]carbonyl}-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7197114
• LogD (pH = 7.4): 2.0497482
• Log P: 2.8977885
• 摩尔折射率: 122.9436 cm^3
• 极化性: 46.86221 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 2.87
• LOG S: -3.66
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5