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

• ChemBase编号: 834170
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CCCn1ncnc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)CCCn1cncn1
• InChI: InChI=1S/C19H25N5O2/c20-17-14-4-1-2-5-15(14)19(18(17)26)7-10-23(11-8-19)16(25)6-3-9-24-13-21-12-22-24/h1-2,4-5,12-13,17-18,26H,3,6-11,20H2/t17-,18+/m1/s1
• InChIKey: MCGULFHNKSRPRZ-MSOLQXFVSA-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]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: (2R*,3R*)-3-amino-1'-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-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): -3.208874
• LogD (pH = 7.4): -1.976965
• Log P: -0.2771042
• 摩尔折射率: 110.1703 cm^3
• 极化性: 38.00469 Å^3
• 极化表面积: 97.27 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: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.96
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 4