8-[(2-aminopyridin-3-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 524294
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(nccc1)N)CCC2)CCc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCCN(C2)Cc1cccnc1N
• InChI: InChI=1S/C22H29N5O/c23-21-18(5-3-12-25-21)15-26-13-4-9-22(16-26)10-7-20(28)27(17-22)14-8-19-6-1-2-11-24-19/h1-3,5-6,11-12H,4,7-10,13-17H2,(H2,23,25)
• InChIKey: BITRKLVPODWBHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-aminopyridin-3-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(2-aminopyridin-3-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2-aminopyridin-3-yl)methyl]-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4416894
• LogD (pH = 7.4): 0.41784763
• Log P: 1.3282379
• 摩尔折射率: 111.0987 cm^3
• 极化性: 42.638382 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.68
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5