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

• ChemBase编号: 429612
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C12(c3c([C@H]([C@@H]1O)NCCC(=O)N1CCOCC1)cccc3)CCNCC2
• Canonical SMILES: O=C(N1CCOCC1)CCN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C20H29N3O3/c24-17(23-11-13-26-14-12-23)5-8-22-18-15-3-1-2-4-16(15)20(19(18)25)6-9-21-10-7-20/h1-4,18-19,21-22,25H,5-14H2/t18-,19+/m1/s1
• InChIKey: MRHCXHUNEAEYFZ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]amino}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-ylamino]-1-(morpholin-4-yl)propan-1-one
• 别名: (2R*,3R*)-3-{[3-(4-morpholinyl)-3-oxopropyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.912086
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.3623166
• LogD (pH = 7.4): -3.816674
• Log P: -0.25915018
• 摩尔折射率: 99.8223 cm^3
• 极化性: 39.414078 Å^3
• 极化表面积: 73.83 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: 5
• 质子供体: 3
• Log P: 0.53
• LOG S: -2.27
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4