(2R,3R)-3-amino-1'-[5-(propan-2-yl)thiophene-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 823765
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: c1(C(=O)N2CCC3(c4c([C@H]([C@@H]3O)N)cccc4)CC2)cc(sc1)C(C)C
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)C(=O)c1csc(c1)C(C)C)cccc2
• InChI: InChI=1S/C21H26N2O2S/c1-13(2)17-11-14(12-26-17)20(25)23-9-7-21(8-10-23)16-6-4-3-5-15(16)18(22)19(21)24/h3-6,11-13,18-19,24H,7-10,22H2,1-2H3/t18-,19+/m1/s1
• InChIKey: RLYHGZNYRPIKSP-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-[5-(propan-2-yl)thiophene-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(5-isopropylthiophene-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-[(5-isopropyl-3-thienyl)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: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.13815297
• LogD (pH = 7.4): 1.093514
• Log P: 2.7933717
• 摩尔折射率: 104.9677 cm^3
• 极化性: 40.432903 Å^3
• 极化表面积: 66.56 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: 2
• Log P: 2.55
• LOG S: -4.08
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 2