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

• ChemBase编号: 855648
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CC)C)O)CCN(C(=O)Cn1nnnc1)CC2
• Canonical SMILES: CCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)Cn1cnnn1)C
• InChI: InChI=1S/C19H26N6O2/c1-3-23(2)17-14-6-4-5-7-15(14)19(18(17)27)8-10-24(11-9-19)16(26)12-25-13-20-21-22-25/h4-7,13,17-18,27H,3,8-12H2,1-2H3/t17-,18+/m1/s1
• InChIKey: LSFKQVZMWNWVCT-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-3-[ethyl(methyl)amino]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-[ethyl(methyl)amino]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: (2R*,3R*)-3-[ethyl(methyl)amino]-1'-(1H-tetrazol-1-ylacetyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.914261
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2324407
• LogD (pH = 7.4): -1.6794196
• Log P: 0.0077836136
• 摩尔折射率: 114.9329 cm^3
• 极化性: 38.99714 Å^3
• 极化表面积: 87.38 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: 1
• Log P: 0.72
• LOG S: -2.52
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4