(1'R,8'S)-1-methyl-11'-oxa-3'-azaspiro[piperidine-4,4'-tricyclo[6.2.1.01,6]undecan]-9'-ene

• ChemBase编号: 194748
• 分子式: C14H22N2O
• 平均质量: 234.33728
• 单一同位素质量: 234.17321333
• SMILES: [C@@]123O[C@@H](C=C2)CC1CC1(NC3)CCN(CC1)C
• Canonical SMILES: CN1CCC2(CC1)NC[C@@]13C(C2)C[C@@H](O3)C=C1
• InChI: InChI=1S/C14H22N2O/c1-16-6-4-13(5-7-16)9-11-8-12-2-3-14(11,17-12)10-15-13/h2-3,11-12,15H,4-10H2,1H3/t11?,12-,14-/m1/s1
• InChIKey: IOXUZCGQDWCBPF-JWCMVYSZSA-N

名称和登记号

名称

• IUPAC标准名: (1'R,8'S)-1-methyl-11'-oxa-3'-azaspiro[piperidine-4,4'-tricyclo[6.2.1.0^1,^6]undecan]-9'-ene
• IUPAC传统名: (1'R,8'S)-1-methyl-11'-oxa-3'-azaspiro[piperidine-4,4'-tricyclo[6.2.1.0^1,^6]undecan]-9'-ene

登记号

• PubChem SID: 164250658
• PubChem CID: 16398390

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.659452
• LogD (pH = 7.4): -3.3611524
• Log P: 0.40695184
• 摩尔折射率: 68.9382 cm^3
• 极化性: 27.106884 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds