(1S)-6,7-bis(hydroxymethyl)-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium; diethyl sulfanidyl(sulfanylidene)phosphonite

• ChemBase编号: 202043
• 分子式: C16H28NO4PS2
• 平均质量: 393.501581
• 单一同位素质量: 393.11973701
• SMILES: P(=S)([S-])(OCC)OCC.c12cc(c(cc1CC[NH2+][C@H]2C)CO)CO
• Canonical SMILES: OCc1cc2[C@H](C)[NH2+]CCc2cc1CO.CCOP(=S)(OCC)[S-]
• InChI: InChI=1S/C12H17NO2.C4H11O2PS2/c1-8-12-5-11(7-15)10(6-14)4-9(12)2-3-13-8;1-3-5-7(8,9)6-4-2/h4-5,8,13-15H,2-3,6-7H2,1H3;3-4H2,1-2H3,(H,8,9)/t8-;/m0./s1
• InChIKey: OBDQSJBARZLKMM-QRPNPIFTSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-6,7-bis(hydroxymethyl)-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium; diethyl sulfanidyl(sulfanylidene)phosphonite
• IUPAC传统名: (1S)-6,7-bis(hydroxymethyl)-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium; diethyl sulfanidyl(sulfanylidene)phosphonite

登记号

• PubChem SID: 164257953
• PubChem CID: 16399982

理论计算性质

• Acid pKa: 14.622243
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -2.686809
• LogD (pH = 7.4): -1.4512352
• Log P: 0.45335865
• 摩尔折射率: 72.0811 cm^3
• 极化性: 23.244823 Å^3
• 极化表面积: 57.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: O,O-diethyl phosphorodithioate
• 分类: Rare Derivatives of Natural Compounds