N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 535037
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)O)NC(=O)CCn1nnnc1
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)CCn1cnnn1
• InChI: InChI=1S/C17H22N6O2/c24-14(5-10-23-11-19-21-22-23)20-15-12-3-1-2-4-13(12)17(16(15)25)6-8-18-9-7-17/h1-4,11,15-16,18,25H,5-10H2,(H,20,24)/t15-,16+/m1/s1
• InChIKey: JFQJAYFKHBTIHW-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.9558325
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.9162755
• LogD (pH = 7.4): -2.9818637
• Log P: -0.71873564
• 摩尔折射率: 104.6923 cm^3
• 极化性: 35.32676 Å^3
• 极化表面积: 104.96 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: 3
• Log P: 0.38
• LOG S: -2.02
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 4