1-[(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(thiophen-3-yl)propan-1-one

• ChemBase编号: 692548
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: C12([C@@H](C[C@@H]1OCCN(C)C)O)CCN(C(=O)CCc1cscc1)CC2
• Canonical SMILES: CN(CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCc1cscc1)O)C
• InChI: InChI=1S/C19H30N2O3S/c1-20(2)10-11-24-17-13-16(22)19(17)6-8-21(9-7-19)18(23)4-3-15-5-12-25-14-15/h5,12,14,16-17,22H,3-4,6-11,13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: ULTLTVWRFBFCER-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.681757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.106971
• LogD (pH = 7.4): -0.45692933
• Log P: 1.0220442
• 摩尔折射率: 100.4102 cm^3
• 极化性: 39.20578 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.49
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7