(2R,3R)-3-amino-1'-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 463973
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(C(=O)N2CCC3(c4c([C@H]([C@@H]3O)N)cccc4)CC2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C18H22N4O2S/c1-2-13-15(25-21-20-13)17(24)22-9-7-18(8-10-22)12-6-4-3-5-11(12)14(19)16(18)23/h3-6,14,16,23H,2,7-10,19H2,1H3/t14-,16+/m1/s1
• InChIKey: DGYISGHPRRKCQH-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7429606
• LogD (pH = 7.4): -0.51129353
• Log P: 1.1885641
• 摩尔折射率: 97.1105 cm^3
• 极化性: 36.908604 Å^3
• 极化表面积: 92.34 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: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.37
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 2