8-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 408663
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(c(n2c(n1)cccc2)CN1CCC2(OC(=O)NC2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)Cc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H25N5O3/c26-18(24-8-3-4-9-24)17-15(25-10-2-1-5-16(25)22-17)13-23-11-6-20(7-12-23)14-21-19(27)28-20/h1-2,5,10H,3-4,6-9,11-14H2,(H,21,27)
• InChIKey: ZGXLSRFCRGRDSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[2-(pyrrolidin-1-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.641352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9266984
• LogD (pH = 7.4): -0.27000672
• Log P: 0.11214684
• 摩尔折射率: 104.7672 cm^3
• 极化性: 39.50619 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.52
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3