(1R,3S)-7-(dimethyl-1,3-thiazole-5-carbonyl)-3-[2-(dimethylamino)ethoxy]-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 353174
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: c1(C(=O)N2CCC3([C@@H](C[C@@H]3OCCN(C)C)O)CC2)c(nc(s1)C)C
• Canonical SMILES: CN(CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1sc(nc1C)C)O)C
• InChI: InChI=1S/C18H29N3O3S/c1-12-16(25-13(2)19-12)17(23)21-7-5-18(6-8-21)14(22)11-15(18)24-10-9-20(3)4/h14-15,22H,5-11H2,1-4H3/t14-,15+/m1/s1
• InChIKey: VUMXYGAEANVVGA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-(dimethyl-1,3-thiazole-5-carbonyl)-3-[2-(dimethylamino)ethoxy]-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-(dimethyl-1,3-thiazole-5-carbonyl)-3-[2-(dimethylamino)ethoxy]-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-[2-(dimethylamino)ethoxy]-7-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.681756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2665694
• LogD (pH = 7.4): -1.6164393
• Log P: -0.13746466
• 摩尔折射率: 98.6767 cm^3
• 极化性: 38.002575 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -1.13
• LOG S: -2.22
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5