6-[(5-chloro-2-hydroxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 410641
• 分子式: C20H24ClN3O2S
• 平均质量: 405.94146
• 单一同位素质量: 405.1277757
• SMILES: C1(C2(C1)CCN(Cc1c(ccc(c1)Cl)O)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: Clc1ccc(c(c1)CN1CCC2(CC1)CC2C(=O)N(Cc1cscn1)C)O
• InChI: InChI=1S/C20H24ClN3O2S/c1-23(11-16-12-27-13-22-16)19(26)17-9-20(17)4-6-24(7-5-20)10-14-8-15(21)2-3-18(14)25/h2-3,8,12-13,17,25H,4-7,9-11H2,1H3
• InChIKey: CCIGVKCNZFPMIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(5-chloro-2-hydroxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(5-chloro-2-hydroxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(5-chloro-2-hydroxybenzyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 7.699712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31215337
• LogD (pH = 7.4): 1.3092331
• Log P: 1.5837504
• 摩尔折射率: 107.9042 cm^3
• 极化性: 41.72057 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 1.81
• LOG S: -2.84
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5