N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 692938
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: [C@H]1(NC(=O)c2cc3nn[nH]c3cc2)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccc3c(c2)nn[nH]3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H23N5O2/c1-28-19-18(23-20(27)13-6-7-16-17(12-13)25-26-24-16)14-4-2-3-5-15(14)21(19)8-10-22-11-9-21/h2-7,12,18-19,22H,8-11H2,1H3,(H,23,27)(H,24,25,26)/t18-,19+/m1/s1
• InChIKey: QXTYDOCEDHJORO-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.205622
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3805374
• LogD (pH = 7.4): -0.48747942
• Log P: 0.26681793
• 摩尔折射率: 106.4392 cm^3
• 极化性: 41.68458 Å^3
• 极化表面积: 91.93 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: 3
• Log P: 2.09
• LOG S: -3.74
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 3