(2R,3R)-3-{[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 773494
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1n(c(c(c1C)CCN[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C22H32N4O/c1-4-26-16(3)17(15(2)25-26)9-12-24-20-18-7-5-6-8-19(18)22(21(20)27)10-13-23-14-11-22/h5-8,20-21,23-24,27H,4,9-14H2,1-3H3/t20-,21+/m1/s1
• InChIKey: DRPNUUBUABGJBC-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-{[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-{[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-{[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.912246
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.5983033
• LogD (pH = 7.4): -2.4072392
• Log P: 1.7326785
• 摩尔折射率: 121.109 cm^3
• 极化性: 42.489494 Å^3
• 极化表面积: 62.11 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: 3
• Log P: 2.16
• LOG S: -2.72
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5