(1R,2R,6S,7S)-4-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 624600
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: N1(C(=O)[C@@H]2NCc3c(C2)cccc3)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C18H22N2O2/c21-18(15-7-11-3-1-2-4-12(11)8-19-15)20-9-13-14(10-20)17-6-5-16(13)22-17/h1-4,13-17,19H,5-10H2/t13-,14+,15-,16+,17-/m1/s1
• InChIKey: XMGSQQULGRHUPU-BPKGMFCQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R,2R,6S,7S)-4-[(3R)-1,2,3,4-tetrahydro-3-isoquinolinylcarbonyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 摩尔折射率: 83.5764 cm^3
• 极化性: 32.932507 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4102788
• LogD (pH = 7.4): 0.31469065
• Log P: 0.93436676

Provided by Chembridge

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.95