[(2S,4R)-4-(dimethylamino)-1-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)pyrrolidin-2-yl]methanol

• ChemBase编号: 649728
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)Cc1oc(cc1)Sc1ccc(cc1)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1ccc(o1)Sc1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C19H26N2O2S/c1-14-4-7-18(8-5-14)24-19-9-6-17(23-19)12-21-11-15(20(2)3)10-16(21)13-22/h4-9,15-16,22H,10-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: UWEDCRBQKFSBCB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-4-(dimethylamino)-1-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-4-(dimethylamino)-1-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)pyrrolidin-2-yl]methanol
• 别名: [(2S,4R)-4-(dimethylamino)-1-({5-[(4-methylphenyl)thio]-2-furyl}methyl)pyrrolidin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.109016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20866026
• LogD (pH = 7.4): 1.327003
• Log P: 3.1028626
• 摩尔折射率: 100.5184 cm^3
• 极化性: 39.276157 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -3.86
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6