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

• ChemBase编号: 316131
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(C(=O)N[C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)OCC)cn(nc1)C(C)C
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cnn(c2)C(C)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H30N4O2/c1-4-28-20-19(25-21(27)16-13-24-26(14-16)15(2)3)17-7-5-6-8-18(17)22(20)9-11-23-12-10-22/h5-8,13-15,19-20,23H,4,9-12H2,1-3H3,(H,25,27)/t19-,20+/m1/s1
• InChIKey: ZNFBVZMQHYABTM-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.412422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1736063
• LogD (pH = 7.4): -0.47353104
• Log P: 2.0455627
• 摩尔折射率: 121.2585 cm^3
• 极化性: 42.340645 Å^3
• 极化表面积: 68.18 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: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.95
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5