[(2S,6S)-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 576734
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(ncc(s1)CN1C[C@@]2([C@@H](c3c(OC2)cccc3)C1)CO)N1CCCC1
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1cnc(s1)N1CCCC1)cccc3
• InChI: InChI=1S/C20H25N3O2S/c24-13-20-12-22(10-15-9-21-19(26-15)23-7-3-4-8-23)11-17(20)16-5-1-2-6-18(16)25-14-20/h1-2,5-6,9,17,24H,3-4,7-8,10-14H2/t17-,20-/m1/s1
• InChIKey: LZTIEKNDTUSPPR-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37882307
• LogD (pH = 7.4): 1.3921391
• Log P: 2.3508775
• 摩尔折射率: 103.7647 cm^3
• 极化性: 39.650723 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.02
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4