2-[(2-chloro-4-fluorophenyl)methyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 674532
• 分子式: C19H24ClFN2O
• 平均质量: 350.8580632
• 单一同位素质量: 350.1561193
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2c(cc(cc2)F)Cl)CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C19H24ClFN2O/c20-17-10-16(21)5-4-15(17)12-22-9-7-19(13-22)6-1-8-23(18(19)24)11-14-2-3-14/h4-5,10,14H,1-3,6-9,11-13H2
• InChIKey: BUXBKXOVMMOLTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-chloro-4-fluorophenyl)methyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(2-chloro-4-fluorophenyl)methyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2-chloro-4-fluorobenzyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.68414104
• LogD (pH = 7.4): 2.4563587
• Log P: 3.3938756
• 摩尔折射率: 94.1768 cm^3
• 极化性: 36.36157 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4