(2R,3R)-3-amino-1'-(3-methyl-1H-indole-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 547175
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C23H25N3O2/c1-14-15-6-3-5-9-18(15)25-20(14)22(28)26-12-10-23(11-13-26)17-8-4-2-7-16(17)19(24)21(23)27/h2-9,19,21,25,27H,10-13,24H2,1H3/t19-,21+/m1/s1
• InChIKey: LVLCKKLWQKWRIO-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-(3-methyl-1H-indole-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(3-methyl-1H-indole-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-[(3-methyl-1H-indol-2-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.375822
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.76385903
• LogD (pH = 7.4): 0.46780762
• Log P: 2.1676655
• 摩尔折射率: 109.8152 cm^3
• 极化性: 43.322475 Å^3
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.11
• LOG S: -2.88
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 1