(12R)-16-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol

• ChemBase编号: 304707
• 分子式: C19H19NO4
• 平均质量: 325.35846
• 单一同位素质量: 325.13140809
• SMILES: c12c(c3c4c(c1)CCN([C@@H]4Cc1c3c(cc(c1)OC)O)C)OCO2
• Canonical SMILES: COc1cc2C[C@H]3N(C)CCc4c3c(c2c(c1)O)c1OCOc1c4
• InChI: InChI=1S/C19H19NO4/c1-20-4-3-10-7-15-19(24-9-23-15)18-16(10)13(20)6-11-5-12(22-2)8-14(21)17(11)18/h5,7-8,13,21H,3-4,6,9H2,1-2H3/t13-/m1/s1
• InChIKey: SFOMHAXOBRLRFH-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (12R)-16-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^2,^6.0^8,^2^0.0^1^4,^1^9]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol
• IUPAC传统名: (12R)-16-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^2,^6.0^8,^2^0.0^1^4,^1^9]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol
• 别名: N-Methylcalycinine

登记号

• CAS号: 86537-66-8

理论计算性质

• Acid pKa: 8.921534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4313451
• LogD (pH = 7.4): 2.7256517
• Log P: 2.8634088
• 摩尔折射率: 90.2373 cm^3
• 极化性: 35.974815 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder