1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one

• ChemBase编号: 503617
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CCn1cnnc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)CCn1cnnc1
• InChI: InChI=1S/C18H23N5O2/c19-16-13-3-1-2-4-14(13)18(17(16)25)6-9-23(10-7-18)15(24)5-8-22-11-20-21-12-22/h1-4,11-12,16-17,25H,5-10,19H2/t16-,17+/m1/s1
• InChIKey: HXRSCGYMUHMVRN-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
• 别名: (2R*,3R*)-3-amino-1'-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0941515
• LogD (pH = 7.4): -2.8622127
• Log P: -1.1623515
• 摩尔折射率: 95.4055 cm^3
• 极化性: 36.175537 Å^3
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.67
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 3