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

• ChemBase编号: 827368
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C12(c3c([C@H]([C@@H]1O)OC)cccc3)CCN(CC2)CCCn1nnnc1
• Canonical SMILES: CO[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)CCCn1cnnn1
• InChI: InChI=1S/C18H25N5O2/c1-25-16-14-5-2-3-6-15(14)18(17(16)24)7-11-22(12-8-18)9-4-10-23-13-19-20-21-23/h2-3,5-6,13,16-17,24H,4,7-12H2,1H3/t16-,17+/m1/s1
• InChIKey: VSPONVHJAMGXMW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-methoxy-1'-[3-(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-(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-(1H-tetrazol-1-yl)propyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.515048
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7419188
• LogD (pH = 7.4): -1.2501938
• Log P: 0.54556704
• 摩尔折射率: 108.393 cm^3
• 极化性: 36.472435 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: 0.68
• LOG S: -1.28
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5