7-(cyclopropylmethyl)-2-[(3,5-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 689894
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2cc(cc(c2)OC)OC)CC1
• Canonical SMILES: COc1cc(CN2CCC3(C2)CCCN(C3=O)CC2CC2)cc(c1)OC
• InChI: InChI=1S/C21H30N2O3/c1-25-18-10-17(11-19(12-18)26-2)13-22-9-7-21(15-22)6-3-8-23(20(21)24)14-16-4-5-16/h10-12,16H,3-9,13-15H2,1-2H3
• InChIKey: KJDBMFROUWNGLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[(3,5-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[(3,5-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(3,5-dimethoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8934808
• LogD (pH = 7.4): 0.67587537
• Log P: 2.3317864
• 摩尔折射率: 102.082 cm^3
• 极化性: 39.848278 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.84
• LOG S: -2.31
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4