N-[(1-ethylpyrrolidin-2-yl)methyl]-2-{[6-(2-methylprop-2-en-1-yl)-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}acetamide

• ChemBase编号: 218032
• 分子式: C31H32N4O3
• 平均质量: 508.61078
• 单一同位素质量: 508.2474409
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OCC(=O)NCC1N(CCC1)CC)ccn4)cccc3
• Canonical SMILES: CCN1CCCC1CNC(=O)COc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C31H32N4O3/c1-4-34-15-7-8-20(34)17-33-27(36)18-38-26-12-11-25-28(24(26)16-19(2)3)23-13-14-32-29-21-9-5-6-10-22(21)31(37)35(25)30(23)29/h5-6,9-14,20H,2,4,7-8,15-18H2,1,3H3,(H,33,36)
• InChIKey: VBZUJQKOZMSTLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-2-{[6-(2-methylprop-2-en-1-yl)-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}acetamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-2-{[6-(2-methylprop-2-en-1-yl)-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}acetamide

登记号

• PubChem SID: 164273942
• PubChem CID: 16408015

理论计算性质

• Acid pKa: 15.220858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0110325
• LogD (pH = 7.4): 2.7242405
• Log P: 4.0270214
• 摩尔折射率: 147.7772 cm^3
• 极化性: 60.726204 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds