[(2S,6S)-4-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 760271
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: [C@@]12([C@H](CN(C1)c1ncc(C(=O)N3CCCC3)cc1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)c1ccc(cn1)C(=O)N1CCCC1)cccc3
• InChI: InChI=1S/C22H25N3O3/c26-14-22-13-25(12-18(22)17-5-1-2-6-19(17)28-15-22)20-8-7-16(11-23-20)21(27)24-9-3-4-10-24/h1-2,5-8,11,18,26H,3-4,9-10,12-15H2/t18-,22-/m1/s1
• InChIKey: XNUFUNZNQKGVSQ-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[5-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5237879
• LogD (pH = 7.4): 1.6075875
• Log P: 1.6087761
• 摩尔折射率: 107.7846 cm^3
• 极化性: 40.45168 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.12
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3