7-(cyclohexylmethyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 669610
• 分子式: C21H33N3
• 平均质量: 327.50682
• 单一同位素质量: 327.26744807
• SMILES: N1(CC2(CN(CC3CCCCC3)CCC2)CC1)Cc1ccncc1
• Canonical SMILES: C1CCC(CC1)CN1CCCC2(C1)CCN(C2)Cc1ccncc1
• InChI: InChI=1S/C21H33N3/c1-2-5-19(6-3-1)15-23-13-4-9-21(17-23)10-14-24(18-21)16-20-7-11-22-12-8-20/h7-8,11-12,19H,1-6,9-10,13-18H2
• InChIKey: YNKLNUHSQGWSPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclohexylmethyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclohexylmethyl)-2-(4-pyridinylmethyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.057944
• LogD (pH = 7.4): -0.04668858
• Log P: 3.3590357
• 摩尔折射率: 100.9704 cm^3
• 极化性: 39.800552 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.2
• LOG S: -2.03
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4