2-methoxyethyl 17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

• ChemBase编号: 125276
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: COCCOC(=O)C12CC3CC(C1N(C3)CCc1c2[nH]c2ccccc12)CCOC
• Canonical SMILES: COCCOC(=O)C12CC3CC(C1N(C3)CCc1c2[nH]c2c1cccc2)CCOC
• InChI: InChI=1S/C24H32N2O4/c1-28-10-8-17-13-16-14-24(23(27)30-12-11-29-2)21-19(7-9-26(15-16)22(17)24)18-5-3-4-6-20(18)25-21/h3-6,16-17,22,25H,7-15H2,1-2H3
• InChIKey: OLFXZBDPKBSIPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.0^2,^1^0.0^4,^9.0^1^3,^1^8]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
• IUPAC传统名: 2-methoxyethyl 17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.0^2,^1^0.0^4,^9.0^1^3,^1^8]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
• 别名: 2-Methoxyethyl-18-methoxycoronaridinate

登记号

• PubChem SID: 162219626
• PubChem CID: 10070278; 56666259
• Chemspider ID: 9212214
• 维基百科标题: 2-Methoxyethyl-18-methoxycoronaridinate

理论计算性质

• Acid pKa: 16.378595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07395991
• LogD (pH = 7.4): 1.6952199
• Log P: 2.6783412
• 摩尔折射率: 115.6619 cm^3
• 极化性: 46.402065 Å^3
• 极化表面积: 63.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true