7-(cyclopropylmethyl)-2-(5-fluoro-2-methoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 535748
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2c(ccc(c2)F)OC)CC1
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1)F
• InChI: InChI=1S/C20H25FN2O3/c1-26-17-6-5-15(21)11-16(17)18(24)23-10-8-20(13-23)7-2-9-22(19(20)25)12-14-3-4-14/h5-6,11,14H,2-4,7-10,12-13H2,1H3
• InChIKey: YUKDJRBAOQGFLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(5-fluoro-2-methoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(5-fluoro-2-methoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(5-fluoro-2-methoxybenzoyl)-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): 1.9887539
• LogD (pH = 7.4): 1.9887552
• Log P: 1.9887552
• 摩尔折射率: 96.1643 cm^3
• 极化性: 36.514233 Å^3
• 极化表面积: 49.85 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: 2.0
• LOG S: -3.54
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4