9-ethyl-1-methyl-4-[(1-methyl-1H-indol-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 612040
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: C12(N(CCN(C1)Cc1cc3c(n(cc3)C)cc1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C22H32N4O/c1-4-26-12-10-22(9-7-21(26)27)17-25(14-13-24(22)3)16-18-5-6-20-19(15-18)8-11-23(20)2/h5-6,8,11,15H,4,7,9-10,12-14,16-17H2,1-3H3
• InChIKey: YHCZMPBXNHSEKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-[(1-methyl-1H-indol-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-[(1-methylindol-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-[(1-methyl-1H-indol-5-yl)methyl]-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): -1.2631351
• LogD (pH = 7.4): 0.31971878
• Log P: 1.9570456
• 摩尔折射率: 110.9934 cm^3
• 极化性: 44.072655 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