7-(cyclopropylmethyl)-2-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 611904
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN1CC2(CN(CC3CC3)CCC2)CC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C23H33N5O/c1-29-22-6-5-20(11-21(22)14-28-18-24-17-25-28)13-27-10-8-23(16-27)7-2-9-26(15-23)12-19-3-4-19/h5-6,11,17-19H,2-4,7-10,12-16H2,1H3
• InChIKey: UDBCSMSTBPBMLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclopropylmethyl)-2-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8355308
• LogD (pH = 7.4): -0.567826
• Log P: 2.5511444
• 摩尔折射率: 128.4776 cm^3
• 极化性: 44.931263 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.15
• LOG S: -2.06
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6