8-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 359234
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: N1C(C(=O)N2CCC3(CN(C(=O)C3)C)CC2)Cc2c1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CC(N2)C(=O)N1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C18H22ClN3O2/c1-21-11-18(10-16(21)23)4-6-22(7-5-18)17(24)15-9-12-8-13(19)2-3-14(12)20-15/h2-3,8,15,20H,4-7,9-11H2,1H3
• InChIKey: XNHQICCMSBETQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-chloro-2,3-dihydro-1H-indol-2-yl)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.735739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8602663
• LogD (pH = 7.4): 0.86028075
• Log P: 0.86028093
• 摩尔折射率: 94.3728 cm^3
• 极化性: 35.68201 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.9
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1