7-(cyclopropylmethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 620726
• 分子式: C17H21F3N4O
• 平均质量: 354.3700496
• 单一同位素质量: 354.16674597
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(c2nc(C(F)(F)F)ccn2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)c1nccc(n1)C(F)(F)F)CC1CC1
• InChI: InChI=1S/C17H21F3N4O/c18-17(19,20)13-4-7-21-15(22-13)24-9-6-16(11-24)5-1-8-23(14(16)25)10-12-2-3-12/h4,7,12H,1-3,5-6,8-11H2
• InChIKey: RWOLSPRHBQIHMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8322563
• LogD (pH = 7.4): 2.8327441
• Log P: 2.8327506
• 摩尔折射率: 87.2535 cm^3
• 极化性: 31.981586 Å^3
• 极化表面积: 49.33 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: 3.01
• LOG S: -4.35
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4