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

• ChemBase编号: 605090
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CCn1nnnc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)CCn1cnnn1
• InChI: InChI=1S/C17H22N6O2/c18-15-12-3-1-2-4-13(12)17(16(15)25)6-9-22(10-7-17)14(24)5-8-23-11-19-20-21-23/h1-4,11,15-16,25H,5-10,18H2/t15-,16+/m1/s1
• InChIKey: OHBARNGHAJKLBL-CVEARBPZSA-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]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: (2R*,3R*)-3-amino-1'-[3-(1H-tetrazol-1-yl)propanoyl]-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): -3.8591645
• LogD (pH = 7.4): -2.6274977
• Log P: -0.92763996
• 摩尔折射率: 104.8144 cm^3
• 极化性: 35.326847 Å^3
• 极化表面积: 110.16 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: 6
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.9
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 3