7-(cyclopropylmethyl)-2-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 393418
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(CC2(CN(CC3CC3)CCC2)CC1)Cc1cnc(nc1)CCOC
• Canonical SMILES: COCCc1ncc(cn1)CN1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C20H32N4O/c1-25-10-5-19-21-11-18(12-22-19)14-24-9-7-20(16-24)6-2-8-23(15-20)13-17-3-4-17/h11-12,17H,2-10,13-16H2,1H3
• InChIKey: YMUXLZJXHPWBAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclopropylmethyl)-2-{[2-(2-methoxyethyl)-5-pyrimidinyl]methyl}-2,7-diazaspiro[4.5]decane

理论计算性质

Provided by Chembridge

• Log P: 1.18
• LOG S: -1.08
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 101.7658 cm^3
• 极化性: 39.483505 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1137931
• LogD (pH = 7.4): -1.0666673
• Log P: 1.7759944