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

• ChemBase编号: 573599
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCN(C(=O)C)CCC1)O)CCNCC2
• Canonical SMILES: CC(=O)N1CCCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C20H29N3O2/c1-15(24)22-11-4-12-23(14-13-22)18-16-5-2-3-6-17(16)20(19(18)25)7-9-21-10-8-20/h2-3,5-6,18-19,21,25H,4,7-14H2,1H3/t18-,19+/m1/s1
• InChIKey: OCUBHDVUTLWAGB-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1,4-diazepan-1-yl}ethanone
• 别名: (2R*,3R*)-3-(4-acetyl-1,4-diazepan-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.904606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.9282947
• LogD (pH = 7.4): -3.2402737
• Log P: 0.120966315
• 摩尔折射率: 98.8296 cm^3
• 极化性: 38.71922 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.0
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 1