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

• ChemBase编号: 547137
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CCn1c(=O)cccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N)CCn1ccccc1=O
• InChI: InChI=1S/C21H25N3O3/c22-19-15-5-1-2-6-16(15)21(20(19)27)9-13-24(14-10-21)18(26)8-12-23-11-4-3-7-17(23)25/h1-7,11,19-20,27H,8-10,12-14,22H2/t19-,20+/m1/s1
• InChIKey: XQSIYBDRNNUQAO-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-oxopropyl}pyridin-2-one
• 别名: 1-{3-[(2R*,3R*)-3-amino-2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]-3-oxopropyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9713383
• LogD (pH = 7.4): -1.7396713
• Log P: -0.039813675
• 摩尔折射率: 104.2218 cm^3
• 极化性: 39.840626 Å^3
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.43
• 极化表面积: 88.56 Å^2
• 可自由旋转的化学键: 3