1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 731252
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CCc1cnccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N)CCc1cccnc1
• InChI: InChI=1S/C21H25N3O2/c22-19-16-5-1-2-6-17(16)21(20(19)26)9-12-24(13-10-21)18(25)8-7-15-4-3-11-23-14-15/h1-6,11,14,19-20,26H,7-10,12-13,22H2/t19-,20+/m1/s1
• InChIKey: BJFCVBNKBQKBIR-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: (2R*,3R*)-3-amino-1'-[3-(3-pyridinyl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

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): -2.1808934
• LogD (pH = 7.4): -0.8586372
• Log P: 0.84254265
• 摩尔折射率: 100.3055 cm^3
• 极化性: 39.328217 Å^3
• 极化表面积: 79.45 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: 1.11
• LOG S: -1.41
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3