7-(cyclobutylmethyl)-2-[1-(3-methylphenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 694137
• 分子式: C25H39N3
• 平均质量: 381.59726
• 单一同位素质量: 381.31439826
• SMILES: N1(CC2(CN(CC3CCC3)CCC2)CC1)C1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)N1CCC2(C1)CCCN(C2)CC1CCC1
• InChI: InChI=1S/C25H39N3/c1-21-5-2-8-24(17-21)27-14-9-23(10-15-27)28-16-12-25(20-28)11-4-13-26(19-25)18-22-6-3-7-22/h2,5,8,17,22-23H,3-4,6-7,9-16,18-20H2,1H3
• InChIKey: ZYAXHGNGGZDGHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[1-(3-methylphenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[1-(3-methylphenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclobutylmethyl)-2-[1-(3-methylphenyl)-4-piperidinyl]-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): -1.850875
• LogD (pH = 7.4): 0.37760356
• Log P: 4.3944454
• 摩尔折射率: 120.3035 cm^3
• 极化性: 46.575104 Å^3
• 极化表面积: 9.72 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: 2
• 质子供体: 0
• Log P: 4.79
• LOG S: -4.57
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4