(1S,9R,13S)-10-(cyclopropylmethyl)-13-methoxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol

• ChemBase编号: 128460
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: Oc1ccc2C[C@H]3N(CC[C@@](C)(c2c1)[C@@H]3OC)CC1CC1
• Canonical SMILES: CO[C@@H]1[C@H]2Cc3c([C@]1(C)CCN2CC1CC1)cc(cc3)O
• InChI: InChI=1S/C18H25NO2/c1-18-7-8-19(11-12-3-4-12)16(17(18)21-2)9-13-5-6-14(20)10-15(13)18/h5-6,10,12,16-17,20H,3-4,7-9,11H2,1-2H3/t16-,17-,18+/m1/s1
• InChIKey: IOZWXJXXVLARQC-KURKYZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R,13S)-10-(cyclopropylmethyl)-13-methoxy-1-methyl-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-trien-4-ol
• IUPAC传统名: (1S,9R,13S)-10-(cyclopropylmethyl)-13-methoxy-1-methyl-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-trien-4-ol
• 别名: Moxazocine

登记号

• CAS号: 58239-89-7
• PubChem SID: 162222767
• PubChem CID: 20055504
• Chemspider ID: 16737008
• 维基百科标题: Moxazocine

理论计算性质

• Acid pKa: 7.4707675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4003694
• LogD (pH = 7.4): 1.9716746
• Log P: 2.292388
• 摩尔折射率: 84.1102 cm^3
• 极化性: 32.90506 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true