7-methyl-3-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 355775
• 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(Cc1c(Cn3nccc3)cccc1)CC2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C21H29N5O/c1-24-12-4-10-22-20(27)21(24)8-14-25(15-9-21)16-18-6-2-3-7-19(18)17-26-13-5-11-23-26/h2-3,5-7,11,13H,4,8-10,12,14-17H2,1H3,(H,22,27)
• InChIKey: ZTWORZULGSOGPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-[2-(1H-pyrazol-1-ylmethyl)benzyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.330818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1795695
• LogD (pH = 7.4): -0.64378446
• Log P: 1.1050806
• 摩尔折射率: 119.3075 cm^3
• 极化性: 41.549442 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: 0.96
• LOG S: -2.7
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4