4-{3,9-diazaspiro[5.6]dodecan-9-ylmethyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 692080
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CCC2(CCC1)CCNCC2
• Canonical SMILES: Cc1n(C)n(c(=O)c1CN1CCCC2(CC1)CCNCC2)c1ccccc1
• InChI: InChI=1S/C22H32N4O/c1-18-20(21(27)26(24(18)2)19-7-4-3-5-8-19)17-25-15-6-9-22(12-16-25)10-13-23-14-11-22/h3-5,7-8,23H,6,9-17H2,1-2H3
• InChIKey: YARSHKYVCTZJDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3,9-diazaspiro[5.6]dodecan-9-ylmethyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{3,9-diazaspiro[5.6]dodecan-9-ylmethyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-(3,9-diazaspiro[5.6]dodec-9-ylmethyl)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2580433
• LogD (pH = 7.4): -2.0225387
• Log P: 1.7845545
• 摩尔折射率: 111.2723 cm^3
• 极化性: 42.75938 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 2.13
• LOG S: -3.71
• 极化表面积: 42.2 Å^2
• 可自由旋转的化学键: 3