1-methyl-4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 776670
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: C12(N(CCN(C1)Cc1cc(Cn3nccc3)ccc1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H29N5O/c1-24-12-13-25(17-21(24)7-6-20(27)22-10-8-21)15-18-4-2-5-19(14-18)16-26-11-3-9-23-26/h2-5,9,11,14H,6-8,10,12-13,15-17H2,1H3,(H,22,27)
• InChIKey: KIQBIXBLOSXHTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[3-(1H-pyrazol-1-ylmethyl)benzyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.702185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0809896
• LogD (pH = 7.4): -0.57911265
• Log P: 1.2064567
• 摩尔折射率: 118.8809 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: -0.21
• LOG S: -3.01
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4