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

• ChemBase编号: 738342
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C20H22N6O/c21-17-15-8-4-5-9-16(15)20(18(17)27)10-12-25(13-11-20)19-22-23-24-26(19)14-6-2-1-3-7-14/h1-9,17-18,27H,10-13,21H2/t17-,18+/m1/s1
• InChIKey: JWSRYKCIKNYYBD-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.91951
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.767652
• LogD (pH = 7.4): 0.45217803
• Log P: 2.1672068
• 摩尔折射率: 105.775 cm^3
• 极化性: 39.878143 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.21
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 2