9-[(2-aminopyridin-3-yl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 618791
• 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)CCN(Cc1c(nccc1)N)CC2)CCc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccncc1)CCN(CC2)Cc1cccnc1N
• InChI: InChI=1S/C22H29N5O/c23-21-19(2-1-10-25-21)16-26-14-8-22(9-15-26)7-3-20(28)27(17-22)13-6-18-4-11-24-12-5-18/h1-2,4-5,10-12H,3,6-9,13-17H2,(H2,23,25)
• InChIKey: AEXFSGMRJJTHNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-aminopyridin-3-yl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-aminopyridin-3-yl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-aminopyridin-3-yl)methyl]-2-(2-pyridin-4-ylethyl)-2,9-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): -1.8013893
• LogD (pH = 7.4): 0.121377155
• Log P: 1.142507
• 摩尔折射率: 111.8305 cm^3
• 极化性: 42.63772 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: 1.05
• LOG S: -1.56
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5