8-(isoquinoline-5-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 438700
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c3c(cncc3)ccc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C18H19N3O3/c1-20-12-18(24-17(20)23)6-9-21(10-7-18)16(22)15-4-2-3-13-11-19-8-5-14(13)15/h2-5,8,11H,6-7,9-10,12H2,1H3
• InChIKey: RHIVPXLOUFABIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(isoquinoline-5-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(isoquinoline-5-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(isoquinolin-5-ylcarbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6531666
• LogD (pH = 7.4): 0.6680836
• Log P: 0.6682779
• 摩尔折射率: 88.4896 cm^3
• 极化性: 34.94756 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.93
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 1