4-[(1-ethyl-1H-indol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 373820
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: C12(N(CCN(C1)Cc1c3ccn(c3ccc1)CC)C)CCN(C(=O)CC2)C
• Canonical SMILES: CCn1ccc2c1cccc2CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C22H32N4O/c1-4-26-12-9-19-18(6-5-7-20(19)26)16-25-15-14-24(3)22(17-25)10-8-21(27)23(2)13-11-22/h5-7,9,12H,4,8,10-11,13-17H2,1-3H3
• InChIKey: WUSWTQVHVSGHIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-1H-indol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(1-ethylindol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(1-ethyl-1H-indol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.375491
• LogD (pH = 7.4): 0.060516935
• Log P: 1.9570456
• 摩尔折射率: 110.9934 cm^3
• 极化性: 44.07331 Å^3
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.71
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 3