(2R,3R)-3-methoxy-1'-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 614926
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C12(c3c([C@H]([C@@H]1O)OC)cccc3)CCN(CC2)CCCn1nnnc1C
• Canonical SMILES: CO[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)CCCn1nnnc1C
• InChI: InChI=1S/C19H27N5O2/c1-14-20-21-22-24(14)11-5-10-23-12-8-19(9-13-23)16-7-4-3-6-15(16)17(26-2)18(19)25/h3-4,6-7,17-18,25H,5,8-13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: BEIVBOAZJLVOPI-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-methoxy-1'-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-methoxy-1'-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-methoxy-1'-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.515047
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6089416
• LogD (pH = 7.4): -1.1029557
• Log P: 0.6686318
• 摩尔折射率: 112.8337 cm^3
• 极化性: 38.231438 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.15
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5