(1R,2S,6R,7S)-4-{[3-(morpholin-4-ylmethyl)phenyl]methyl}-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 589148
• 分子式: C22H32N2O
• 平均质量: 340.50228
• 单一同位素质量: 340.25146365
• SMILES: N1(C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1)Cc1cc(CN2CCOCC2)ccc1
• Canonical SMILES: O1CCN(CC1)Cc1cccc(c1)CN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C22H32N2O/c1-2-17(13-23-8-10-25-11-9-23)12-18(3-1)14-24-15-21-19-4-5-20(7-6-19)22(21)16-24/h1-3,12,19-22H,4-11,13-16H2/t19-,20+,21-,22+
• InChIKey: XWINMMLGPFXKGJ-COPRSSIGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-{[3-(morpholin-4-ylmethyl)phenyl]methyl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-{[3-(morpholin-4-ylmethyl)phenyl]methyl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-[3-(4-morpholinylmethyl)benzyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2711321
• LogD (pH = 7.4): 0.36048895
• Log P: 3.3090057
• 摩尔折射率: 103.3969 cm^3
• 极化性: 40.645992 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.33
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4