1-hydroxyethane-1,2,2-tricarboxylic acid 4-[(5r,7r)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]phenol hydrate

• ChemBase编号: 184413
• 分子式: C21H30N2O9
• 平均质量: 454.4709
• 单一同位素质量: 454.19513055
• SMILES: N12C(N3C[C@](C1)(C[C@](C2)(C3)C)C)c1ccc(cc1)O.C(C(=O)O)(C(=O)O)C(C(=O)O)O.O
• Canonical SMILES: OC(=O)C(C(C(=O)O)O)C(=O)O.Oc1ccc(cc1)C1N2C[C@]3(CN1C[C@@](C2)(C3)C)C.O
• InChI: InChI=1S/C16H22N2O.C5H6O7.H2O/c1-15-7-16(2)10-17(8-15)14(18(9-15)11-16)12-3-5-13(19)6-4-12;6-2(5(11)12)1(3(7)8)4(9)10;/h3-6,14,19H,7-11H2,1-2H3;1-2,6H,(H,7,8)(H,9,10)(H,11,12);1H2/t14?,15-,16+
• InChIKey: QNEKBJDEHKKXNR-ZKHPNTGDSA-N

名称和登记号

名称

• IUPAC标准名: 1-hydroxyethane-1,2,2-tricarboxylic acid 4-[(5r,7r)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]phenol hydrate
• IUPAC传统名: 1-hydroxyethane-1,2,2-tricarboxylic acid 4-[(1r,5R,7S)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]phenol hydrate

登记号

• PubChem SID: 164240323
• PubChem CID: 52993366

理论计算性质

• Acid pKa: 9.468929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9106625
• LogD (pH = 7.4): 2.7312243
• Log P: 2.7675252
• 摩尔折射率: 76.2465 cm^3
• 极化性: 30.221111 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: H2O
• 分类: Derivatives & analogs of Natural Compounds