7-methyl-3-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 623496
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: C12(C(=O)NCCCN1C)CCN(CC2)Cc1cc(Cn2nccc2)ccc1
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H29N5O/c1-24-11-3-9-22-20(27)21(24)7-13-25(14-8-21)16-18-5-2-6-19(15-18)17-26-12-4-10-23-26/h2,4-6,10,12,15H,3,7-9,11,13-14,16-17H2,1H3,(H,22,27)
• InChIKey: LUVFSNFMUNUENE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-[3-(1H-pyrazol-1-ylmethyl)benzyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.33603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0991018
• LogD (pH = 7.4): -0.5491486
• Log P: 1.1050806
• 摩尔折射率: 119.3075 cm^3
• 极化性: 41.54921 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.55
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4