8-(4-methoxypyrimidin-2-yl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 528850
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nc(ccn1)OC)N1CC2(CN(C(=O)CC2)CCc2ncccc2)CCC1
• Canonical SMILES: COc1ccnc(n1)N1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C21H27N5O2/c1-28-18-7-12-23-20(24-18)26-13-4-9-21(16-26)10-6-19(27)25(15-21)14-8-17-5-2-3-11-22-17/h2-3,5,7,11-12H,4,6,8-10,13-16H2,1H3
• InChIKey: MDFSVYWXJKHLHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methoxypyrimidin-2-yl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(4-methoxypyrimidin-2-yl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(4-methoxypyrimidin-2-yl)-2-(2-pyridin-2-ylethyl)-2,8-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): 2.0456276
• LogD (pH = 7.4): 2.1378412
• Log P: 2.1390877
• 摩尔折射率: 107.5146 cm^3
• 极化性: 40.91007 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.17
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5