(2R,3R)-3-amino-1'-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 759358
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)C(=O)c1cc3c([nH]1)ccs3)cccc2
• InChI: InChI=1S/C20H21N3O2S/c21-17-12-3-1-2-4-13(12)20(18(17)24)6-8-23(9-7-20)19(25)15-11-16-14(22-15)5-10-26-16/h1-5,10-11,17-18,22,24H,6-9,21H2/t17-,18+/m1/s1
• InChIKey: NLNNRUNRHAEFBB-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 9.892184
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.3907508
• LogD (pH = 7.4): -0.16053286
• Log P: 1.1268016
• 摩尔折射率: 101.6639 cm^3
• 极化性: 40.180405 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: 1.58
• LOG S: -3.23
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 1