9-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 604832
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(n(C2CC2)ccn1)CN1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCN(CC2)Cc1nccn1C1CC1
• InChI: InChI=1S/C23H31N5O/c29-22-6-8-23(18-27(22)13-7-19-3-1-2-11-24-19)9-14-26(15-10-23)17-21-25-12-16-28(21)20-4-5-20/h1-3,11-12,16,20H,4-10,13-15,17-18H2
• InChIKey: FFLDTLWCQQZXNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(1-cyclopropylimidazol-2-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6327925
• LogD (pH = 7.4): 0.9381849
• Log P: 1.2684083
• 摩尔折射率: 112.7854 cm^3
• 极化性: 43.925907 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -1.95
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6