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

• ChemBase编号: 694778
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C12(c3c([C@H]([C@@H]1O)NCCC(=O)NC1CCCCC1)cccc3)CCNCC2
• Canonical SMILES: O=C(NC1CCCCC1)CCN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C22H33N3O2/c26-19(25-16-6-2-1-3-7-16)10-13-24-20-17-8-4-5-9-18(17)22(21(20)27)11-14-23-15-12-22/h4-5,8-9,16,20-21,23-24,27H,1-3,6-7,10-15H2,(H,25,26)/t20-,21+/m1/s1
• InChIKey: XRLMOEUWZNKPQN-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.90709
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -4.5684075
• LogD (pH = 7.4): -2.0229032
• Log P: 1.5349448
• 摩尔折射率: 106.8653 cm^3
• 极化性: 42.40467 Å^3
• 极化表面积: 73.39 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: 4
• Log P: 1.87
• LOG S: -3.51
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5