(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide hydrochloride

• ChemBase编号: 211981
• 分子式: C23H26ClN3O4
• 平均质量: 443.92324
• 单一同位素质量: 443.16118401
• SMILES: N1(C(=O)[C@H]2NCc3c(C2)cccc3)[C@H](C(=O)Nc2cc3c(OCCO3)cc2)CCC1.Cl
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)[C@H]1NCc2c(C1)cccc2)Nc1ccc2c(c1)OCCO2.Cl
• InChI: InChI=1S/C23H25N3O4.ClH/c27-22(25-17-7-8-20-21(13-17)30-11-10-29-20)19-6-3-9-26(19)23(28)18-12-15-4-1-2-5-16(15)14-24-18;/h1-2,4-5,7-8,13,18-19,24H,3,6,9-12,14H2,(H,25,27);1H/t18-,19-;/m0./s1
• InChIKey: SVVZWUWOAXGIRU-HLRBRJAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide hydrochloride
• IUPAC传统名: (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide hydrochloride

登记号

• PubChem SID: 164267891
• PubChem CID: 52994141

理论计算性质

• Acid pKa: 13.420186
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12862024
• LogD (pH = 7.4): 1.5326726
• Log P: 1.9450037
• 摩尔折射率: 112.6667 cm^3
• 极化性: 43.282265 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds