8-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 724328
• 分子式: C19H24ClN5O
• 平均质量: 373.87976
• 单一同位素质量: 373.16693809
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1[nH]c3c(c1C)cccc3Cl)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1[nH]c2c(c1C)cccc2Cl)C
• InChI: InChI=1S/C19H24ClN5O/c1-12-13-5-4-6-14(20)16(13)21-15(12)11-25-9-7-19(8-10-25)17(26)22-18(23-19)24(2)3/h4-6,21H,7-11H2,1-3H3,(H,22,23,26)
• InChIKey: JITLUVRAVGNCHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.025839
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45323926
• LogD (pH = 7.4): 1.6082667
• Log P: 2.2748487
• 摩尔折射率: 104.2081 cm^3
• 极化性: 40.7282 Å^3
• 极化表面积: 63.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.34
• 极化表面积: 63.73 Å^2
• 可自由旋转的化学键: 3