(1R,2R,6S,7S)-4-({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 594454
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: [C@@H]12[C@@H]([C@@H]3O[C@H]1CC3)CN(C2)Cc1c(c(OC)ccc1)OCCN1CCOCC1
• Canonical SMILES: COc1cccc(c1OCCN1CCOCC1)CN1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C22H32N2O4/c1-25-21-4-2-3-16(22(21)27-12-9-23-7-10-26-11-8-23)13-24-14-17-18(15-24)20-6-5-19(17)28-20/h2-4,17-20H,5-15H2,1H3/t17-,18+,19+,20-
• InChIKey: GANFUSNSAQTDHL-JVSBHGNQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-{3-methoxy-2-[2-(4-morpholinyl)ethoxy]benzyl}-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.513782
• LogD (pH = 7.4): -0.13408965
• Log P: 1.4319786
• 摩尔折射率: 108.136 cm^3
• 极化性: 42.668476 Å^3
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.13
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 7