1-{17-hydroxy-18-methoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1,3,8,10,12,14(19),15,17-octaen-20-yl}propan-2-one

• ChemBase编号: 305366
• 分子式: C23H21NO5
• 平均质量: 391.41654
• 单一同位素质量: 391.14197278
• SMILES: c1c2c(c3c(c1)cc1c(c3)OCO1)N(C(c1c2ccc(c1OC)O)CC(=O)C)C
• Canonical SMILES: COc1c(O)ccc2c1C(CC(=O)C)N(C)c1c2ccc2c1cc1OCOc1c2
• InChI: InChI=1S/C23H21NO5/c1-12(25)8-17-21-14(6-7-18(26)23(21)27-3)15-5-4-13-9-19-20(29-11-28-19)10-16(13)22(15)24(17)2/h4-7,9-10,17,26H,8,11H2,1-3H3
• InChIKey: UTNGZOZDCCIQFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{17-hydroxy-18-methoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0^2,^1^0.0^4,^8.0^1^4,^1^9]henicosa-1,3,8,10,12,14(19),15,17-octaen-20-yl}propan-2-one
• IUPAC传统名: 1-{17-hydroxy-18-methoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0^2,^1^0.0^4,^8.0^1^4,^1^9]henicosa-1,3,8,10,12,14(19),15,17-octaen-20-yl}propan-2-one
• 别名: 6-Acetonyl-N-methyl-dihydrodecarine

登记号

• CAS号: 1253740-09-8

理论计算性质

• Acid pKa: 9.775777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7354708
• LogD (pH = 7.4): 3.733791
• Log P: 3.7356045
• 摩尔折射率: 108.8439 cm^3
• 极化性: 44.048473 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow powder