1-[(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 313973
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: C12([C@@H](C[C@@H]1OCCN(C)C)O)CCN(C(=O)Cc1nc(sc1)C)CC2
• Canonical SMILES: CN(CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1csc(n1)C)O)C
• InChI: InChI=1S/C18H29N3O3S/c1-13-19-14(12-25-13)10-17(23)21-6-4-18(5-7-21)15(22)11-16(18)24-9-8-20(2)3/h12,15-16,22H,4-11H2,1-3H3/t15-,16+/m1/s1
• InChIKey: AGNYLRKKVOYCQI-CVEARBPZSA-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]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: (1R*,3S*)-3-[2-(dimethylamino)ethoxy]-7-[(2-methyl-1,3-thiazol-4-yl)acetyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.681757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1656308
• LogD (pH = 7.4): -1.5142492
• Log P: -0.035258543
• 摩尔折射率: 97.9805 cm^3
• 极化性: 38.273502 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.69
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6