1-methyl-4-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 541734
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C1(C(=O)N2CC3(N(CC2)C)CCC(=O)NCC3)(CC1)Cn1nccc1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C18H27N5O2/c1-21-11-12-22(14-18(21)4-3-15(24)19-9-7-18)16(25)17(5-6-17)13-23-10-2-8-20-23/h2,8,10H,3-7,9,11-14H2,1H3,(H,19,24)
• InChIKey: HIPVJARYGZVOKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4796915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7858782
• LogD (pH = 7.4): -1.0460268
• Log P: -0.468733
• 摩尔折射率: 105.3985 cm^3
• 极化性: 36.540333 Å^3
• 极化表面积: 70.47 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: -0.82
• LOG S: -2.33
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3