8-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 548873
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)CN1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C19H24ClN3O2/c1-13-15-10-14(20)4-5-16(15)21-17(13)11-23-8-3-6-19(7-9-23)12-22(2)18(24)25-19/h4-5,10,21H,3,6-9,11-12H2,1-2H3
• InChIKey: JEGXEEFLOMPUQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 16.652098
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.042052988
• LogD (pH = 7.4): 1.6764299
• Log P: 3.1934698
• 摩尔折射率: 99.3218 cm^3
• 极化性: 39.537758 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: 3.26
• LOG S: -3.61
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 2