(2R,3R)-3-amino-1'-[1-(methoxymethyl)cyclobutanecarbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 538822
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)C1(COC)CCC1)CC2
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C20H28N2O3/c1-25-13-19(7-4-8-19)18(24)22-11-9-20(10-12-22)15-6-3-2-5-14(15)16(21)17(20)23/h2-3,5-6,16-17,23H,4,7-13,21H2,1H3/t16-,17+/m1/s1
• InChIKey: ISZLRVWFMUUKOY-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-[1-(methoxymethyl)cyclobutanecarbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-[1-(methoxymethyl)cyclobutanecarbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-{[1-(methoxymethyl)cyclobutyl]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: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0074837
• LogD (pH = 7.4): -0.7758165
• Log P: 0.92404115
• 摩尔折射率: 96.1666 cm^3
• 极化性: 37.963673 Å^3
• 极化表面积: 75.79 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: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.53
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 3