2-cyclopentyl-9-[(3,5-dimethoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 467729
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(cc(c1)OC)OC)CC2)C1CCCC1
• Canonical SMILES: COc1cc(CN2CCC3(CC2)CCC(=O)N(C3)C2CCCC2)cc(c1)OC
• InChI: InChI=1S/C23H34N2O3/c1-27-20-13-18(14-21(15-20)28-2)16-24-11-9-23(10-12-24)8-7-22(26)25(17-23)19-5-3-4-6-19/h13-15,19H,3-12,16-17H2,1-2H3
• InChIKey: YDOZOKCAZWLCPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[(3,5-dimethoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[(3,5-dimethoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-(3,5-dimethoxybenzyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.023827355
• LogD (pH = 7.4): 1.7857367
• Log P: 2.8385453
• 摩尔折射率: 111.1024 cm^3
• 极化性: 43.531357 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.72
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5