2-(3-chloro-4-fluorobenzoyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 583684
• 分子式: C19H24ClFN2O
• 平均质量: 350.8580632
• 单一同位素质量: 350.1561193
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)CC2(CN(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)F)N1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C19H24ClFN2O/c20-16-10-15(4-5-17(16)21)18(24)23-9-7-19(13-23)6-1-8-22(12-19)11-14-2-3-14/h4-5,10,14H,1-3,6-9,11-13H2
• InChIKey: YUFXYQOORONNOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-fluorobenzoyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(3-chloro-4-fluorobenzoyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-(3-chloro-4-fluorobenzoyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decane

理论计算性质

Provided by Chembridge

• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.72

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.053255748
• LogD (pH = 7.4): 1.1842991
• Log P: 3.3463445
• 摩尔折射率: 94.6746 cm^3
• 极化性: 36.172993 Å^3
• 极化表面积: 23.55 Å^2