N-{[8-(quinolin-7-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}furan-2-carboxamide

• ChemBase编号: 398315
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: C(=O)(c1occc1)NCC1OC2(CCN(Cc3cc4ncccc4cc3)CC2)CC1
• Canonical SMILES: O=C(c1ccco1)NCC1CCC2(O1)CCN(CC2)Cc1ccc2c(c1)nccc2
• InChI: InChI=1S/C24H27N3O3/c28-23(22-4-2-14-29-22)26-16-20-7-8-24(30-20)9-12-27(13-10-24)17-18-5-6-19-3-1-11-25-21(19)15-18/h1-6,11,14-15,20H,7-10,12-13,16-17H2,(H,26,28)
• InChIKey: FBJOABQZRNRNDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(quinolin-7-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[8-(quinolin-7-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}furan-2-carboxamide
• 别名: N-{[8-(7-quinolinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.994484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5162556
• LogD (pH = 7.4): 1.2382762
• Log P: 2.3591006
• 摩尔折射率: 114.5533 cm^3
• 极化性: 45.414104 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.26
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5