[(2S,6S)-4-[(1-propyl-1H-imidazol-2-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 365525
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1n(ccn1)CCC)CO
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]2[C@](C1)(CO)COc1c2cccc1
• InChI: InChI=1S/C19H25N3O2/c1-2-8-22-9-7-20-18(22)11-21-10-16-15-5-3-4-6-17(15)24-14-19(16,12-21)13-23/h3-7,9,16,23H,2,8,10-14H2,1H3/t16-,19-/m1/s1
• InChIKey: YCBDAWQLLNVACB-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[(1-propyl-1H-imidazol-2-yl)methyl]-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-[(1-propylimidazol-2-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[(1-propyl-1H-imidazol-2-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31418517
• LogD (pH = 7.4): 1.1505862
• Log P: 1.4192568
• 摩尔折射率: 93.7804 cm^3
• 极化性: 36.354393 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.5
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5