1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 571037
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C21H29N5O/c1-23-11-8-21(9-12-23)17-26(15-14-24(21)2)19(27)16-25-13-10-22-20(25)18-6-4-3-5-7-18/h3-7,10,13H,8-9,11-12,14-17H2,1-2H3
• InChIKey: RTNJHBGGCKEPNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(2-phenylimidazol-1-yl)ethanone
• 别名: 1,9-dimethyl-4-[(2-phenyl-1H-imidazol-1-yl)acetyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4317803
• LogD (pH = 7.4): -0.61129797
• Log P: 1.0193094
• 摩尔折射率: 118.1021 cm^3
• 极化性: 42.31954 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.58
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3