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

• ChemBase编号: 464654
• 分子式: C22H29N3O3S
• 平均质量: 415.54896
• 单一同位素质量: 415.1929628
• SMILES: C1(C2(C1)CCN(Cc1cc(c(cc1)OC)OC)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCC2(CC1)CC2C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C22H29N3O3S/c1-24(13-17-14-29-15-23-17)21(26)18-11-22(18)6-8-25(9-7-22)12-16-4-5-19(27-2)20(10-16)28-3/h4-5,10,14-15,18H,6-9,11-13H2,1-3H3
• InChIKey: WESJBXDOOMVXID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.72833467
• LogD (pH = 7.4): 1.0459157
• Log P: 1.9008983
• 摩尔折射率: 114.0449 cm^3
• 极化性: 44.274822 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.37
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5