9-[(4-methyl-1H-imidazol-2-yl)methyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 747429
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(c[nH]1)C)CC2)CCc1cnccc1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C21H29N5O/c1-17-13-23-19(24-17)15-25-11-7-21(8-12-25)6-4-20(27)26(16-21)10-5-18-3-2-9-22-14-18/h2-3,9,13-14H,4-8,10-12,15-16H2,1H3,(H,23,24)
• InChIKey: YWZXEKBDYPRMDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-methyl-1H-imidazol-2-yl)methyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-methyl-1H-imidazol-2-yl)methyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.010602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1936086
• LogD (pH = 7.4): 0.41710648
• Log P: 0.6807144
• 摩尔折射率: 105.8468 cm^3
• 极化性: 40.976025 Å^3
• 极化表面积: 65.12 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: 1.23
• LOG S: -1.63
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5