2-(1,6-dimethyl-1H-indole-2-carbonyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 615405
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(n(c2c(c1)ccc(c2)C)C)C(=O)N1CC2(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)n(C)c(c2)C(=O)N1CCC2(C1)CCCN(C2=O)C(C)C
• InChI: InChI=1S/C22H29N3O2/c1-15(2)25-10-5-8-22(21(25)27)9-11-24(14-22)20(26)19-13-17-7-6-16(3)12-18(17)23(19)4/h6-7,12-13,15H,5,8-11,14H2,1-4H3
• InChIKey: GLJXMDDAPNBKJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,6-dimethyl-1H-indole-2-carbonyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1,6-dimethylindole-2-carbonyl)-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1,6-dimethyl-1H-indol-2-yl)carbonyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7523901
• LogD (pH = 7.4): 2.7523909
• Log P: 2.7523909
• 摩尔折射率: 107.612 cm^3
• 极化性: 41.90533 Å^3
• 极化表面积: 45.55 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: 2
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.42
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2