9-(3,4,7-trimethyl-1H-indole-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 776247
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C20H26N4O2/c1-12-4-5-13(2)16-15(12)14(3)17(23-16)18(25)24-10-6-20(7-11-24)19(26)21-8-9-22-20/h4-5,22-23H,6-11H2,1-3H3,(H,21,26)
• InChIKey: FLJABGQEAWFZGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3,4,7-trimethyl-1H-indole-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(3,4,7-trimethyl-1H-indole-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.862685
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.26654062
• LogD (pH = 7.4): 1.2148224
• Log P: 1.4253627
• 摩尔折射率: 102.0481 cm^3
• 极化性: 39.671165 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.07
• LOG S: -3.15
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 1