7-(cyclobutylmethyl)-2-(quinolin-8-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 829049
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(Cc2c3ncccc3ccc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1cccc2c1nccc2)CC1CCC1
• InChI: InChI=1S/C23H29N3O/c27-22-23(10-4-13-26(22)15-18-5-1-6-18)11-14-25(17-23)16-20-8-2-7-19-9-3-12-24-21(19)20/h2-3,7-9,12,18H,1,4-6,10-11,13-17H2
• InChIKey: OJFIYVNUJIGNIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(quinolin-8-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(quinolin-8-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-(8-quinolinylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.20077465
• LogD (pH = 7.4): 0.7888572
• Log P: 3.2493522
• 摩尔折射率: 107.6779 cm^3
• 极化性: 43.314106 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.8
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4