2-(1,4-dimethyl-1H-indole-2-carbonyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 469625
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(n(c2c(c1)c(ccc2)C)C)C(=O)N1CC2(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)C(=O)c1cc2c(n1C)cccc2C)C
• InChI: InChI=1S/C22H29N3O2/c1-15(2)25-11-6-9-22(21(25)27)10-12-24(14-22)20(26)19-13-17-16(3)7-5-8-18(17)23(19)4/h5,7-8,13,15H,6,9-12,14H2,1-4H3
• InChIKey: BXYVAMWCRLNMFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dimethyl-1H-indole-2-carbonyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1,4-dimethylindole-2-carbonyl)-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1,4-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: 41.906128 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