8-[4-(methylamino)pyrimidin-2-yl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 721100
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(nc(ccn1)NC)N1CC2(CN(C(=O)CC2)Cc2ncccc2)CCC1
• Canonical SMILES: CNc1ccnc(n1)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C20H26N6O/c1-21-17-7-11-23-19(24-17)25-12-4-8-20(14-25)9-6-18(27)26(15-20)13-16-5-2-3-10-22-16/h2-3,5,7,10-11H,4,6,8-9,12-15H2,1H3,(H,21,23,24)
• InChIKey: AHEASXCYTNUBKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(methylamino)pyrimidin-2-yl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[4-(methylamino)pyrimidin-2-yl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[4-(methylamino)-2-pyrimidinyl]-2-(2-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.288092
• LogD (pH = 7.4): 1.3743907
• Log P: 1.5325243
• 摩尔折射率: 106.5458 cm^3
• 极化性: 39.520157 Å^3
• 极化表面积: 74.25 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.65
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4