2-({4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol

• ChemBase编号: 763587
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCC1
• InChI: InChI=1S/C19H28N2O3S/c22-9-10-25-18-5-3-15(4-6-18)19(24)21-12-16(17(13-21)14-23)11-20-7-1-2-8-20/h3-6,16-17,22-23H,1-2,7-14H2/t16-,17-/m1/s1
• InChIKey: UWKIXDLCLVENDW-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol
• IUPAC传统名: 2-({4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}sulfanyl)ethanol
• 别名: 2-[(4-{[(3R*,4R*)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}phenyl)thio]ethanol

理论计算性质

JChem

• Acid pKa: 15.147796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9537482
• LogD (pH = 7.4): -1.6084858
• Log P: 0.40971127
• 摩尔折射率: 103.596 cm^3
• 极化性: 39.6144 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.29
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7