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

• ChemBase编号: 190395
• 分子式: C28H30IN3O5
• 平均质量: 615.45937
• 单一同位素质量: 615.12301908
• SMILES: [N+]1(C(c2c(c3c(cc2CC1)OCO3)OC)C(=O)NC(c1ccccc1)c1ccccc1)(CC(=O)N)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(C(=O)NC(c1ccccc1)c1ccccc1)[N+](CC2)(C)CC(=O)N.[I-]
• InChI: InChI=1S/C28H29N3O5.HI/c1-31(16-22(29)32)14-13-20-15-21-26(36-17-35-21)27(34-2)23(20)25(31)28(33)30-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3-12,15,24-25H,13-14,16-17H2,1-2H3,(H2-,29,30,32,33);1H
• InChIKey: TVLGGLSFOHTGCP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246305
• PubChem CID: 44657964

理论计算性质

• Acid pKa: 11.767936
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4557819
• LogD (pH = 7.4): -1.4530965
• Log P: -1.4558163
• 摩尔折射率: 145.405 cm^3
• 极化性: 52.29173 Å^3
• 极化表面积: 99.88 Å^2
• 可自由旋转的化学键: 7
• 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: Derivatives & analogs of Natural Compounds