7-(cyclopropylmethyl)-2-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 382517
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC2(CN(CC3CC3)CCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C23H33N3O/c1-17-20-12-19(27-2)6-7-21(20)24-22(17)14-26-11-9-23(16-26)8-3-10-25(15-23)13-18-4-5-18/h6-7,12,18,24H,3-5,8-11,13-16H2,1-2H3
• InChIKey: HREZRXRGOIKUEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclopropylmethyl)-2-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 17.042736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9415289
• LogD (pH = 7.4): 0.33928898
• Log P: 3.6175153
• 摩尔折射率: 111.7927 cm^3
• 极化性: 44.677612 Å^3
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.33
• LOG S: -3.37
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 4