(4aR,10bR)-4-(2H7)propyl-2H,3H,4H,4aH,5H,6H,10bH-naphtho[1,2-b]morpholin-9-ol hydrochloride

• ChemBase编号: 175031
• 分子式: C15H22ClNO2
• 平均质量: 283.79368
• 单一同位素质量: 283.13390663
• SMILES: c1(ccc2c(c1)[C@@H]1[C@@H](CC2)N(CCO1)CCC)O.Cl
• Canonical SMILES: CCCN1CCO[C@H]2[C@H]1CCc1c2cc(cc1)O.Cl
• InChI: InChI=1S/C15H21NO2.ClH/c1-2-7-16-8-9-18-15-13-10-12(17)5-3-11(13)4-6-14(15)16;/h3,5,10,14-15,17H,2,4,6-9H2,1H3;1H/t14-,15-;/m1./s1
• InChIKey: NNEACMQMRLNNIL-CTHHTMFSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,10bR)-4-(^2H₇)propyl-2H,3H,4H,4aH,5H,6H,10bH-naphtho[1,2-b]morpholin-9-ol hydrochloride
• IUPAC传统名: (4aR,10bR)-4-(^2H₇)propyl-2H,3H,4aH,5H,6H,10bH-naphtho[1,2-b]morpholin-9-ol hydrochloride
• 别名: (4aR-trans)-3,4,4a,5,6,10b-Hexahydro-4-(propyl-d7)-2H-naphth[1,2-b]-1,4-oxazin-9-ol Hydrochloride; (+)-Propyl-9-hydroxynaphthoxazine-d7 Hydrochloride; L 647339-d7; MK 458-d7; (+)-PHNO-d7 Hydrochloride; Dopazinol-d7 Hydrochloride; Naxagolide-d7 Hydrochloride

登记号

• PubChem SID: 164230941
• PubChem CID: 46782458

理论计算性质

• Acid pKa: 9.678521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7821642
• LogD (pH = 7.4): 2.4567008
• Log P: 2.8758984
• 摩尔折射率: 72.1797 cm^3
• 极化性: 28.183266 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - N379802

A dopamine D2-receptor agonist. Used for treatment of extrapyramidal disorders. Antiparkinsonian drug.

参考文献

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• Willeit, M., et al.: Biol. Psychiatry, 59, 3