N-(3-chloro-4-methoxyphenyl)-6-[(3-methoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 474908
• 分子式: C23H27ClN2O3
• 平均质量: 414.92508
• 单一同位素质量: 414.17102041
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)OC)Cl)CCN(Cc1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)CN1CCC2(CC1)CC2C(=O)Nc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C23H27ClN2O3/c1-28-18-5-3-4-16(12-18)15-26-10-8-23(9-11-26)14-19(23)22(27)25-17-6-7-21(29-2)20(24)13-17/h3-7,12-13,19H,8-11,14-15H2,1-2H3,(H,25,27)
• InChIKey: IRTREJOFQVRSDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-6-[(3-methoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-6-[(3-methoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3-chloro-4-methoxyphenyl)-6-(3-methoxybenzyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.224973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9446284
• LogD (pH = 7.4): 2.6928277
• Log P: 3.8340976
• 摩尔折射率: 116.2126 cm^3
• 极化性: 44.681286 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.44
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4