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

• ChemBase编号: 315672
• 分子式: C23H31N3O4S
• 平均质量: 445.57494
• 单一同位素质量: 445.20352749
• SMILES: C1(C2(C1)CCN(Cc1c(cc(c(c1)OC)OC)OC)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCC2(CC1)CC2C(=O)N(Cc1cscn1)C)OC
• InChI: InChI=1S/C23H31N3O4S/c1-25(13-17-14-31-15-24-17)22(27)18-11-23(18)5-7-26(8-6-23)12-16-9-20(29-3)21(30-4)10-19(16)28-2/h9-10,14-15,18H,5-8,11-13H2,1-4H3
• InChIKey: QJCALTFWYMKWAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4844681
• LogD (pH = 7.4): 1.2340366
• Log P: 1.743227
• 摩尔折射率: 120.5081 cm^3
• 极化性: 46.807262 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.11
• LOG S: -1.56
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5