[(2S,6S)-11-methoxy-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 737592
• 分子式: C23H27NO4
• 平均质量: 381.46478
• 单一同位素质量: 381.19400835
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C/C=C/c1ccc(cc1)OC)CO
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1C[C@H]2[C@](C1)(CO)COc1c2ccc(c1)OC
• InChI: InChI=1S/C23H27NO4/c1-26-18-7-5-17(6-8-18)4-3-11-24-13-21-20-10-9-19(27-2)12-22(20)28-16-23(21,14-24)15-25/h3-10,12,21,25H,11,13-16H2,1-2H3/b4-3+/t21-,23-/m1/s1
• InChIKey: UJPBIWQRXWFGJO-YPEZYPCKSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-11-methoxy-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-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)-11-methoxy-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-7-methoxy-2-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.97803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10979285
• LogD (pH = 7.4): 1.8810052
• Log P: 2.6561272
• 摩尔折射率: 110.5743 cm^3
• 极化性: 42.648544 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.59
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6