4-({[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]amino}methyl)-N-methylbenzamide

• ChemBase编号: 331416
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C12(c3c([C@H]([C@@H]1O)NCc1ccc(C(=O)NC)cc1)cccc3)CCNCC2
• Canonical SMILES: CNC(=O)c1ccc(cc1)CN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C22H27N3O2/c1-23-21(27)16-8-6-15(7-9-16)14-25-19-17-4-2-3-5-18(17)22(20(19)26)10-12-24-13-11-22/h2-9,19-20,24-26H,10-14H2,1H3,(H,23,27)/t19-,20+/m1/s1
• InChIKey: YCVLBJFDHJKFIV-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]amino}methyl)-N-methylbenzamide
• IUPAC传统名: 4-{[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-ylamino]methyl}-N-methylbenzamide
• 别名: 4-({[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]amino}methyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.864419
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -4.5970674
• LogD (pH = 7.4): -1.9909683
• Log P: 1.4027342
• 摩尔折射率: 106.9359 cm^3
• 极化性: 41.458305 Å^3
• 极化表面积: 73.39 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: 4
• Log P: 1.39
• LOG S: -3.05
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4