7-methyl-3-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 450703
• 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(n3nccc3)ccc(c1)C)CC2
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC2(CC1)N(C)CCCNC2=O)n1cccn1
• InChI: InChI=1S/C21H29N5O/c1-17-5-6-19(26-12-4-10-23-26)18(15-17)16-25-13-7-21(8-14-25)20(27)22-9-3-11-24(21)2/h4-6,10,12,15H,3,7-9,11,13-14,16H2,1-2H3,(H,22,27)
• InChIKey: NSWAADOBKCXRLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.194076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8215318
• LogD (pH = 7.4): -0.33881596
• Log P: 1.5519873
• 摩尔折射率: 109.1944 cm^3
• 极化性: 42.235615 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 1.59
• LOG S: -3.24
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3