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

• ChemBase编号: 522122
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nn(cc1)CC)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: CCn1ccc(n1)C(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C19H24N4O2/c1-2-23-12-7-15(22-23)18(25)21-16-13-5-3-4-6-14(13)19(17(16)24)8-10-20-11-9-19/h3-7,12,16-17,20,24H,2,8-11H2,1H3,(H,21,25)/t16-,17+/m1/s1
• InChIKey: BDKMBSRAWBJGRI-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.56211
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.182632
• LogD (pH = 7.4): -1.2481772
• Log P: 1.0149037
• 摩尔折射率: 106.9679 cm^3
• 极化性: 36.751804 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 3
• Log P: 0.25
• LOG S: -3.21
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3