5-[(diphenylmethyl)carbamoyl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase编号: 189019
• 分子式: C27H29IN2O4
• 平均质量: 572.43463
• 单一同位素质量: 572.11720542
• SMILES: c12c(c3c(cc2CC[N+](C1C(=O)NC(c1ccccc1)c1ccccc1)(C)C)OCO3)OC.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(C(=O)NC(c1ccccc1)c1ccccc1)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C27H28N2O4.HI/c1-29(2)15-14-20-16-21-25(33-17-32-21)26(31-3)22(20)24(29)27(30)28-23(18-10-6-4-7-11-18)19-12-8-5-9-13-19;/h4-13,16,23-24H,14-15,17H2,1-3H3;1H
• InChIKey: PCYSWDCTOXIJPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(diphenylmethyl)carbamoyl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC传统名: 5-(diphenylmethylcarbamoyl)-4-methoxy-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

登记号

• PubChem SID: 164244929
• PubChem CID: 44655388

理论计算性质

• Acid pKa: 11.811294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12682673
• LogD (pH = 7.4): -0.12446202
• Log P: -0.12685697
• 摩尔折射率: 137.4982 cm^3
• 极化性: 49.234142 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: I-
• 分类: Rare Derivatives of Natural Compounds