7-(cyclopropylmethyl)-2-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 546021
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2cnc(nc2)COC)CC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C19H28N4O2/c1-25-13-17-20-9-16(10-21-17)11-22-8-6-19(14-22)5-2-7-23(18(19)24)12-15-3-4-15/h9-10,15H,2-8,11-14H2,1H3
• InChIKey: YVPMIFCRKTYQSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9209083
• LogD (pH = 7.4): -0.14547819
• Log P: 1.0157896
• 摩尔折射率: 96.8977 cm^3
• 极化性: 37.40271 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.32
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6