N-[(2R,3R)-2-ethoxy-1'-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 462566
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(C(=O)CCn1ncnc1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)CCn1cncn1)cccc2
• InChI: InChI=1S/C23H31N5O3/c1-3-19(29)26-21-17-7-5-6-8-18(17)23(22(21)31-4-2)10-13-27(14-11-23)20(30)9-12-28-16-24-15-25-28/h5-8,15-16,21-22H,3-4,9-14H2,1-2H3,(H,26,29)/t21-,22+/m1/s1
• InChIKey: IOCASAATIAULKG-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-[3-(1,2,4-triazol-1-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-{(2R*,3R*)-2-ethoxy-1'-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.400847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9533084
• LogD (pH = 7.4): 0.9535481
• Log P: 0.9535515
• 摩尔折射率: 128.9858 cm^3
• 极化性: 45.13698 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.0
• LOG S: -3.88
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4