7-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 388225
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)CN1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C17H20ClN3O2/c1-11-13-7-12(18)3-4-14(13)19-15(11)8-21-6-5-17(10-21)9-20(2)16(22)23-17/h3-4,7,19H,5-6,8-10H2,1-2H3
• InChIKey: AZWPNCNLBLWUNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 16.652056
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.08366077
• LogD (pH = 7.4): 1.6890547
• Log P: 2.6161473
• 摩尔折射率: 89.8118 cm^3
• 极化性: 35.856125 Å^3
• 极化表面积: 48.57 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.9
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 2