2-(2,3-dihydro-1H-indene-5-carbonyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 855382
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)c2cc3c(cc2)CCC3)CC1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)C(=O)c1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C21H28N2O2/c1-15(2)23-11-4-9-21(20(23)25)10-12-22(14-21)19(24)18-8-7-16-5-3-6-17(16)13-18/h7-8,13,15H,3-6,9-12,14H2,1-2H3
• InChIKey: TWSUMDONQYQDBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-indene-5-carbonyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2,3-dihydro-1H-indene-5-carbonyl)-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2,3-dihydro-1H-inden-5-ylcarbonyl)-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): 3.004215
• LogD (pH = 7.4): 3.0042157
• Log P: 3.0042157
• 摩尔折射率: 99.5913 cm^3
• 极化性: 37.806396 Å^3
• 极化表面积: 40.62 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: 2.5
• LOG S: -3.82
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2