2-[7-(piperidin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2-azaspiro[4.4]nonane

• ChemBase编号: 864435
• 分子式: C21H33N5
• 平均质量: 355.52022
• 单一同位素质量: 355.27359608
• SMILES: c1(c2c(ncn1)CCN(CC2)C1CNCCC1)N1CC2(CC1)CCCC2
• Canonical SMILES: C1CCC(CN1)N1CCc2c(CC1)ncnc2N1CCC2(C1)CCCC2
• InChI: InChI=1S/C21H33N5/c1-2-8-21(7-1)9-13-26(15-21)20-18-5-11-25(17-4-3-10-22-14-17)12-6-19(18)23-16-24-20/h16-17,22H,1-15H2
• InChIKey: BBRAMMQUAANQRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(piperidin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2-azaspiro[4.4]nonane
• IUPAC传统名: 2-[7-(piperidin-3-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2-azaspiro[4.4]nonane
• 别名: 4-(2-azaspiro[4.4]non-2-yl)-7-piperidin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.211965
• LogD (pH = 7.4): 0.2685113
• Log P: 2.7273505
• 摩尔折射率: 107.24 cm^3
• 极化性: 40.966297 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.09
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2