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

• ChemBase编号: 465535
• 分子式: C24H37N3
• 平均质量: 367.57068
• 单一同位素质量: 367.2987482
• SMILES: N1(CC2(CN(CC3CC3)CCC2)CC1)C1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)N1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C24H37N3/c1-20-4-2-5-23(16-20)26-13-8-22(9-14-26)27-15-11-24(19-27)10-3-12-25(18-24)17-21-6-7-21/h2,4-5,16,21-22H,3,6-15,17-19H2,1H3
• InChIKey: HXYLECQPRMXIOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[1-(3-methylphenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[1-(3-methylphenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclopropylmethyl)-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): -2.184888
• LogD (pH = 7.4): 0.11045483
• Log P: 3.9498768
• 摩尔折射率: 115.7025 cm^3
• 极化性: 44.72882 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: 4.23
• LOG S: -4.2
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4