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

• ChemBase编号: 772376
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cc(nn2C)C(C)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H30N4O2/c1-14(2)17-13-18(26(3)25-17)21(27)24-19-15-7-5-6-8-16(15)22(20(19)28-4)9-11-23-12-10-22/h5-8,13-14,19-20,23H,9-12H2,1-4H3,(H,24,27)/t19-,20+/m1/s1
• InChIKey: CUKXOKVVJGGSIU-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.434482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0089673
• LogD (pH = 7.4): -0.30883032
• Log P: 2.2102654
• 摩尔折射率: 121.0129 cm^3
• 极化性: 42.261833 Å^3
• 极化表面积: 68.18 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: 2
• Log P: 1.61
• LOG S: -3.36
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4