8-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 619629
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C(=O)C1Nc3c(C1)cc(cc3)Cl)CC2)C)C
• Canonical SMILES: Clc1ccc2c(c1)CC(N2)C(=O)N1CCC2(CC1)N(C)C(=O)N(C2=O)C
• InChI: InChI=1S/C18H21ClN4O3/c1-21-16(25)18(22(2)17(21)26)5-7-23(8-6-18)15(24)14-10-11-9-12(19)3-4-13(11)20-14/h3-4,9,14,20H,5-8,10H2,1-2H3
• InChIKey: NTFIKMGMFJHUOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(5-chloro-2,3-dihydro-1H-indol-2-yl)carbonyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 14.735738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48220867
• LogD (pH = 7.4): 0.48222154
• Log P: 0.48222172
• 摩尔折射率: 98.154 cm^3
• 极化性: 36.954758 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.44
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 1