(1R,3S)-7-(5-fluoro-1,3-dimethyl-1H-indole-2-carbonyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 863832
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N1CCC2([C@@H](C[C@@H]2OC)O)CC1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1c(C)c2c(n1C)ccc(c2)F)O
• InChI: InChI=1S/C20H25FN2O3/c1-12-14-10-13(21)4-5-15(14)22(2)18(12)19(25)23-8-6-20(7-9-23)16(24)11-17(20)26-3/h4-5,10,16-17,24H,6-9,11H2,1-3H3/t16-,17+/m1/s1
• InChIKey: RGTMOBGHUUHFQK-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-(5-fluoro-1,3-dimethyl-1H-indole-2-carbonyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-(5-fluoro-1,3-dimethylindole-2-carbonyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-[(5-fluoro-1,3-dimethyl-1H-indol-2-yl)carbonyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.6818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.696786
• LogD (pH = 7.4): 1.6967862
• Log P: 1.6967862
• 摩尔折射率: 97.7512 cm^3
• 极化性: 37.989777 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.48
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 2