2-{3-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-ylmethyl]phenyl}ethan-1-amine

• ChemBase编号: 658373
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: [C@@H]12[C@@H]([C@@H]3O[C@H]1CC3)CN(C2)Cc1cc(ccc1)CCN
• Canonical SMILES: NCCc1cccc(c1)CN1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C17H24N2O/c18-7-6-12-2-1-3-13(8-12)9-19-10-14-15(11-19)17-5-4-16(14)20-17/h1-3,8,14-17H,4-7,9-11,18H2/t14-,15+,16+,17-
• InChIKey: AVWLCQPMKZFPGX-ZYGGUILKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]phenyl}ethan-1-amine
• IUPAC传统名: 2-{3-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]phenyl}ethanamine
• 别名: (2-{3-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylmethyl]phenyl}ethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.097613
• LogD (pH = 7.4): -3.3997552
• Log P: 1.3616067
• 摩尔折射率: 81.3444 cm^3
• 极化性: 32.07895 Å^3
• 极化表面积: 38.49 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: 1
• Log P: 2.62
• LOG S: -2.42
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 4