9-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 604961
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)COC)CC2)Cc1cnccc1
• Canonical SMILES: COCc1ncc(cn1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C22H29N5O2/c1-29-16-20-24-12-19(13-25-20)14-26-9-6-22(7-10-26)5-4-21(28)27(17-22)15-18-3-2-8-23-11-18/h2-3,8,11-13H,4-7,9-10,14-17H2,1H3
• InChIKey: JYUMTOQARMMENG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7287499
• LogD (pH = 7.4): 0.10069885
• Log P: 0.71718186
• 摩尔折射率: 111.9606 cm^3
• 极化性: 43.13659 Å^3
• 极化表面积: 71.45 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: 6
• 质子供体: 0
• Log P: -0.32
• LOG S: -1.82
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6