(1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(isoquinolin-1-yl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 699699
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C12([C@@H](C[C@@H]1OCCN(C)C)O)CCN(c1c3c(ccn1)cccc3)CC2
• Canonical SMILES: CN(CCO[C@H]1C[C@H](C21CCN(CC2)c1nccc2c1cccc2)O)C
• InChI: InChI=1S/C21H29N3O2/c1-23(2)13-14-26-19-15-18(25)21(19)8-11-24(12-9-21)20-17-6-4-3-5-16(17)7-10-22-20/h3-7,10,18-19,25H,8-9,11-15H2,1-2H3/t18-,19+/m1/s1
• InChIKey: JEBQUKAVOODZMY-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(isoquinolin-1-yl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(isoquinolin-1-yl)-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-[2-(dimethylamino)ethoxy]-7-isoquinolin-1-yl-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.681759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2096496
• LogD (pH = 7.4): 0.43041834
• Log P: 1.9931816
• 摩尔折射率: 104.8156 cm^3
• 极化性: 41.571102 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.76
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5