2-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 823388
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(C(=O)CCC2(C1)CCNCC2)CC1(CC1)Cn1nccc1
• Canonical SMILES: O=C1CCC2(CN1CC1(CC1)Cn1cccn1)CCNCC2
• InChI: InChI=1S/C17H26N4O/c22-15-2-3-16(6-9-18-10-7-16)12-20(15)13-17(4-5-17)14-21-11-1-8-19-21/h1,8,11,18H,2-7,9-10,12-14H2
• InChIKey: HVZRIJHQQAPQKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7309835
• LogD (pH = 7.4): -2.0434794
• Log P: 0.4891548
• 摩尔折射率: 96.6704 cm^3
• 极化性: 33.466923 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.05
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4