1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(3,4-dimethoxyphenyl)propan-1-one

• ChemBase编号: 848442
• 分子式: C26H40N2O3
• 平均质量: 428.6074
• 单一同位素质量: 428.30389315
• SMILES: N1(C(=O)CCc2cc(c(cc2)OC)OC)CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: COc1cc(CCC(=O)N2CCC3(C2)CCCN(C3)CC2CCCCC2)ccc1OC
• InChI: InChI=1S/C26H40N2O3/c1-30-23-11-9-21(17-24(23)31-2)10-12-25(29)28-16-14-26(20-28)13-6-15-27(19-26)18-22-7-4-3-5-8-22/h9,11,17,22H,3-8,10,12-16,18-20H2,1-2H3
• InChIKey: GWUKIAJRACCCGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
• IUPAC传统名: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
• 别名: 7-(cyclohexylmethyl)-2-[3-(3,4-dimethoxyphenyl)propanoyl]-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): 0.575074
• LogD (pH = 7.4): 1.4111595
• Log P: 4.0426955
• 摩尔折射率: 125.0352 cm^3
• 极化性: 49.062405 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.27
• LOG S: -4.01
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5