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

• ChemBase编号: 379685
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C)C
• InChI: InChI=1S/C22H30N4O2/c1-14(2)12-15-13-18(26(3)25-15)21(28)24-19-16-6-4-5-7-17(16)22(20(19)27)8-10-23-11-9-22/h4-7,13-14,19-20,23,27H,8-12H2,1-3H3,(H,24,28)/t19-,20+/m1/s1
• InChIKey: MIQRKQXGCMJSOD-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.58
• LOG S: -3.34
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3

JChem

• 摩尔折射率: 120.8368 cm^3
• 极化性: 42.18966 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.317215
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4418875
• LogD (pH = 7.4): -0.5074011
• Log P: 1.7557403