(5-{[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}furan-2-yl)methanol

• ChemBase编号: 446083
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1oc(cc1)CO
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccc(o1)CO
• InChI: InChI=1S/C22H28N2O3/c1-26-17-4-2-15(3-5-17)20-13-24(12-18-6-7-19(14-25)27-18)21-16-8-10-23(11-9-16)22(20)21/h2-7,16,20-22,25H,8-14H2,1H3/t20-,21+,22+/m0/s1
• InChIKey: ROYIMVCBGBQCAG-BHDDXSALSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}furan-2-yl)methanol
• 别名: (5-{[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.726046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6739911
• LogD (pH = 7.4): -0.33893728
• Log P: 1.9068477
• 摩尔折射率: 105.1965 cm^3
• 极化性: 40.95904 Å^3
• 极化表面积: 49.08 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: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.22
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 5