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

• ChemBase编号: 607789
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(nccc1)N)CC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)Cc1cccnc1N
• InChI: InChI=1S/C20H30N4O/c21-19-16(4-3-11-22-19)14-23-12-9-20(10-13-23)8-7-18(25)24(15-20)17-5-1-2-6-17/h3-4,11,17H,1-2,5-10,12-15H2,(H2,21,22)
• InChIKey: JGYDRKHGTHBQKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-aminopyridin-3-yl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-aminopyridin-3-yl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-aminopyridin-3-yl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1258574
• LogD (pH = 7.4): 0.6823534
• Log P: 1.701747
• 摩尔折射率: 101.033 cm^3
• 极化性: 38.738518 Å^3
• 极化表面积: 62.46 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: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.28
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3