1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-4-(morpholin-4-yl)butan-1-one

• ChemBase编号: 455882
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CCCN1CCOCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)CCCN1CCOCC1
• InChI: InChI=1S/C21H31N3O3/c22-19-16-4-1-2-5-17(16)21(20(19)26)7-10-24(11-8-21)18(25)6-3-9-23-12-14-27-15-13-23/h1-2,4-5,19-20,26H,3,6-15,22H2/t19-,20+/m1/s1
• InChIKey: XREUDFHXOVWOCC-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-4-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-4-(morpholin-4-yl)butan-1-one
• 别名: (2R*,3R*)-3-amino-1'-[4-(4-morpholinyl)butanoyl]-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): -4.6497855
• LogD (pH = 7.4): -1.930823
• Log P: -0.020021422
• 摩尔折射率: 105.0974 cm^3
• 极化性: 41.331993 Å^3
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.23
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 4