N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 342159
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCc1cnccc1)NC(=O)c1n[nH]cc1
• Canonical SMILES: O=C(c1n[nH]cc1)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCNCC2
• InChI: InChI=1S/C23H25N5O2/c29-22(19-7-11-26-28-19)27-20-17-5-1-2-6-18(17)23(8-12-24-13-9-23)21(20)30-15-16-4-3-10-25-14-16/h1-7,10-11,14,20-21,24H,8-9,12-13,15H2,(H,26,28)(H,27,29)/t20-,21+/m1/s1
• InChIKey: KIJMVNUEMPWQFV-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.857531
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5949044
• LogD (pH = 7.4): -0.8350455
• Log P: 0.8879036
• 摩尔折射率: 114.2102 cm^3
• 极化性: 43.75163 Å^3
• 极化表面积: 91.93 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: 5
• 质子供体: 3
• Log P: 0.73
• LOG S: -1.47
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 5