(3E)-1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]hex-3-en-1-one

• ChemBase编号: 531580
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)C/C=C/CC)CC2
• Canonical SMILES: CC/C=C/CC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C19H26N2O2/c1-2-3-4-9-16(22)21-12-10-19(11-13-21)15-8-6-5-7-14(15)17(20)18(19)23/h3-8,17-18,23H,2,9-13,20H2,1H3/b4-3+/t17-,18+/m1/s1
• InChIKey: BTCJOUSWTBESRI-ZGQVYYGYSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]hex-3-en-1-one
• IUPAC传统名: (3E)-1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]hex-3-en-1-one
• 别名: (2R*,3R*)-3-amino-1'-[(3E)-3-hexenoyl]-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): -1.4778979
• LogD (pH = 7.4): -0.24623086
• Log P: 1.4536268
• 摩尔折射率: 92.686 cm^3
• 极化性: 35.91977 Å^3
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.43
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 3