3-(1H-indol-2-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 758874
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1[nH]c3c(c1)cccc3)CC2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H26N4O/c1-22-10-4-9-20-18(24)19(22)7-11-23(12-8-19)14-16-13-15-5-2-3-6-17(15)21-16/h2-3,5-6,13,21H,4,7-12,14H2,1H3,(H,20,24)
• InChIKey: JBJONYXMAQGDMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-2-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-(1H-indol-2-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-(1H-indol-2-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.438412
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.0756004
• LogD (pH = 7.4): -0.51091945
• Log P: 0.9715105
• 摩尔折射率: 96.7555 cm^3
• 极化性: 38.619457 Å^3
• 极化表面积: 51.37 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: 1.15
• LOG S: -2.56
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 2