2-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 647026
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1CC2(C(=O)N(CCC2)CCC)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C21H26FN3O2/c1-3-10-24-11-5-8-21(20(24)27)9-12-25(13-21)19(26)17-14(2)15-6-4-7-16(22)18(15)23-17/h4,6-7,23H,3,5,8-13H2,1-2H3
• InChIKey: IKTUNQCVNBUVQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(7-fluoro-3-methyl-1H-indol-2-yl)carbonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.831637
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.777363
• LogD (pH = 7.4): 2.77735
• Log P: 2.777364
• 摩尔折射率: 103.0369 cm^3
• 极化性: 39.804794 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3