(2R,3R)-3-(1,2,3,6-tetrahydropyridin-1-yl)-1'-(1H-1,2,4-triazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 516033
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CC=CCC1)O)CCN(C(=O)c1ncn[nH]1)CC2
• Canonical SMILES: O[C@H]1[C@H](N2CCC=CC2)c2c(C31CCN(CC3)C(=O)c1ncn[nH]1)cccc2
• InChI: InChI=1S/C21H25N5O2/c27-18-17(25-10-4-1-5-11-25)15-6-2-3-7-16(15)21(18)8-12-26(13-9-21)20(28)19-22-14-23-24-19/h1-4,6-7,14,17-18,27H,5,8-13H2,(H,22,23,24)/t17-,18+/m1/s1
• InChIKey: VVJKNBNXXZCVQE-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(1,2,3,6-tetrahydropyridin-1-yl)-1'-(1H-1,2,4-triazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(3,6-dihydro-2H-pyridin-1-yl)-1'-(2H-1,2,4-triazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(3,6-dihydro-1(2H)-pyridinyl)-1'-(1H-1,2,4-triazol-5-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 6.1647787
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5432346
• LogD (pH = 7.4): -0.85323393
• Log P: -0.7982438
• 摩尔折射率: 109.3226 cm^3
• 极化性: 40.513264 Å^3
• 极化表面积: 85.35 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: 0.55
• LOG S: -2.43
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 2