N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 369915
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cn2nc(c(c2C)C)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H30N4O2/c1-14-15(2)25-26(16(14)3)13-19(27)24-20-17-7-5-6-8-18(17)22(21(20)28-4)9-11-23-12-10-22/h5-8,20-21,23H,9-13H2,1-4H3,(H,24,27)/t20-,21+/m1/s1
• InChIKey: DXNWJZCSIRZDOR-RTWAWAEBSA-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]-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.950306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6412781
• LogD (pH = 7.4): -0.9389665
• Log P: 1.5801252
• 摩尔折射率: 120.9533 cm^3
• 极化性: 42.395218 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: 2.96
• LOG S: -4.52
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4