1-(2-{[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]amino}ethyl)imidazolidin-2-one

• ChemBase编号: 787012
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C12(c3c([C@H]([C@@H]1O)NCCN1C(=O)NCC1)cccc3)CCNCC2
• Canonical SMILES: O=C1NCCN1CCN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C18H26N4O2/c23-16-15(20-9-11-22-12-10-21-17(22)24)13-3-1-2-4-14(13)18(16)5-7-19-8-6-18/h1-4,15-16,19-20,23H,5-12H2,(H,21,24)/t15-,16+/m1/s1
• InChIKey: TYYRJYHEPIRRAV-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.611611
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -6.4704285
• LogD (pH = 7.4): -3.8834462
• Log P: -0.43191084
• 摩尔折射率: 92.2429 cm^3
• 极化性: 36.174088 Å^3
• 极化表面积: 76.63 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: 0.44
• LOG S: -1.99
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 4