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

• ChemBase编号: 616768
• 分子式: C23H25N7O3
• 平均质量: 447.4897
• 单一同位素质量: 447.2018877
• SMILES: C12(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]1OC)cccc3)CCN(C(=O)Cn1nnnc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)Cn1cnnn1)cccc2
• InChI: InChI=1S/C23H25N7O3/c1-33-21-20(26-22(32)18-8-4-5-11-24-18)16-6-2-3-7-17(16)23(21)9-12-29(13-10-23)19(31)14-30-15-25-27-28-30/h2-8,11,15,20-21H,9-10,12-14H2,1H3,(H,26,32)/t20-,21+/m1/s1
• InChIKey: RXWBGKRTOYHAAH-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.435671
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.31965593
• LogD (pH = 7.4): 0.319669
• Log P: 0.31967276
• 摩尔折射率: 132.4516 cm^3
• 极化性: 45.43151 Å^3
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.12
• LOG S: -3.69
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 4