3-{3,9-diazaspiro[5.6]dodecan-9-ylmethyl}-5-methyl-1H-indole-2-carboxylic acid

• ChemBase编号: 688188
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN1CCC2(CCC1)CCNCC2
• Canonical SMILES: Cc1ccc2c(c1)c(CN1CCCC3(CC1)CCNCC3)c([nH]2)C(=O)O
• InChI: InChI=1S/C21H29N3O2/c1-15-3-4-18-16(13-15)17(19(23-18)20(25)26)14-24-11-2-5-21(8-12-24)6-9-22-10-7-21/h3-4,13,22-23H,2,5-12,14H2,1H3,(H,25,26)
• InChIKey: LMJPKSYVJGWORM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3,9-diazaspiro[5.6]dodecan-9-ylmethyl}-5-methyl-1H-indole-2-carboxylic acid
• IUPAC传统名: 3-{3,9-diazaspiro[5.6]dodecan-9-ylmethyl}-5-methyl-1H-indole-2-carboxylic acid
• 别名: 3-(3,9-diazaspiro[5.6]dodec-9-ylmethyl)-5-methyl-1H-indole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5099642
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.504634
• LogD (pH = 7.4): -0.7502523
• Log P: 0.23938726
• 摩尔折射率: 104.859 cm^3
• 极化性: 41.49673 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.49
• LOG S: -4.77
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 3