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

• ChemBase编号: 516898
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2[nH]nc(c2)C2CC2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H26N4O2/c1-27-19-18(23-20(26)17-12-16(24-25-17)13-6-7-13)14-4-2-3-5-15(14)21(19)8-10-22-11-9-21/h2-5,12-13,18-19,22H,6-11H2,1H3,(H,23,26)(H,24,25)/t18-,19+/m1/s1
• InChIKey: HIRNVZRGJZBVLU-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.530436
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5956236
• LogD (pH = 7.4): -0.88603
• Log P: 0.87993526
• 摩尔折射率: 103.9947 cm^3
• 极化性: 39.775013 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.15
• LOG S: -2.85
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4