4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase编号: 618702
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c12c(N3CCC(C(=O)N4CCCC4)CC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C22H26N4O2/c27-22(26-9-3-4-10-26)16-7-11-25(12-8-16)21-18-13-17-5-1-2-6-20(17)28-14-19(18)23-15-24-21/h1-2,5-6,15-16H,3-4,7-14H2
• InChIKey: UPVOMYAYQHASLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC传统名: 4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• 别名: 4-[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

Provided by Chembridge

• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -4.88

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.631982
• LogD (pH = 7.4): 2.6382954
• Log P: 2.6383765
• 摩尔折射率: 109.2357 cm^3
• 极化性: 40.985237 Å^3
• 极化表面积: 58.56 Å^2