[amino({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl})methylidene]azanylium chloride

• ChemBase编号: 802407
• 分子式: C13H16ClN3O2
• 平均质量: 281.73804
• 单一同位素质量: 281.09310445
• SMILES: C(=[N+])(C1N(CCC1)C(=O)OCc1ccccc1)N.[Cl-]
• Canonical SMILES: O=C(N1CCCC1C(=[N+])N)OCc1ccccc1.[Cl-]
• InChI: InChI=1S/C13H16N3O2.ClH/c14-12(15)11-7-4-8-16(11)13(17)18-9-10-5-2-1-3-6-10;/h1-3,5-6,11H,4,7-9,14H2;1H/q+1;/p-1
• InChIKey: FSBFPGPVITYZEQ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [amino({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl})methylidene]azanylium chloride
• IUPAC传统名: [amino({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl})methylidene]azanylium chloride
• 别名: AMINO(1-[(BENZYLOXY)CARBONYL]PYRROLIDIN-2-YL)METHANIMINIUM CHLORIDE

理论计算性质

• LogD (pH = 7.4): 0.8503025
• Log P: 0.84212583
• 摩尔折射率: 65.8107 cm^3
• 极化性: 25.97112 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.086778
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8422299

分子性质

产品相关信息

• 纯度: 98%