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

• ChemBase编号: 747747
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CCC2([C@@H](C[C@@H]2OCCN(C)C)O)CC1)C)C
• Canonical SMILES: CN(CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cccc2c1[nH]c(c2C)C)O)C
• InChI: InChI=1S/C23H33N3O3/c1-15-16(2)24-21-17(15)6-5-7-18(21)22(28)26-10-8-23(9-11-26)19(27)14-20(23)29-13-12-25(3)4/h5-7,19-20,24,27H,8-14H2,1-4H3/t19-,20+/m1/s1
• InChIKey: LHAXLEDBOMPMEY-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.664931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5004022
• LogD (pH = 7.4): 0.14963937
• Log P: 1.628613
• 摩尔折射率: 115.9294 cm^3
• 极化性: 45.373768 Å^3
• 极化表面积: 68.8 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: 2
• Log P: 0.37
• LOG S: -2.43
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 5