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

• ChemBase编号: 782847
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CCCn1nnnc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)CCCn1cnnn1
• InChI: InChI=1S/C18H24N6O2/c19-16-13-4-1-2-5-14(13)18(17(16)26)7-10-23(11-8-18)15(25)6-3-9-24-12-20-21-22-24/h1-2,4-5,12,16-17,26H,3,6-11,19H2/t16-,17+/m1/s1
• InChIKey: LJGDCMFSSVAPSQ-SJORKVTESA-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-(1H-1,2,3,4-tetrazol-1-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-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: (2R*,3R*)-3-amino-1'-[4-(1H-tetrazol-1-yl)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: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5705035
• LogD (pH = 7.4): -2.3388364
• Log P: -0.6389787
• 摩尔折射率: 109.5694 cm^3
• 极化性: 37.161686 Å^3
• 极化表面积: 110.16 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: 6
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.19
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 4