7-(cyclopropylmethyl)-2-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 387833
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC2(CN(CC3CC3)CCC2)CC1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C20H29N5OS/c1-23-15-21-22-19(23)27-18-6-5-17(26-18)12-25-10-8-20(14-25)7-2-9-24(13-20)11-16-3-4-16/h5-6,15-16H,2-4,7-14H2,1H3
• InChIKey: MGLIJXUKCLFXBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclopropylmethyl)-2-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclopropylmethyl)-2-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3601167
• LogD (pH = 7.4): -0.37134948
• Log P: 2.4102936
• 摩尔折射率: 111.1936 cm^3
• 极化性: 42.36022 Å^3
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.9
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 6