2-(azepan-1-yl)-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 623870
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OC)NC(=O)CN1CCCCCC1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CN2CCCCCC2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H33N3O2/c1-27-21-20(24-19(26)16-25-14-6-2-3-7-15-25)17-8-4-5-9-18(17)22(21)10-12-23-13-11-22/h4-5,8-9,20-21,23H,2-3,6-7,10-16H2,1H3,(H,24,26)/t20-,21+/m1/s1
• InChIKey: QTADYIWXGULVMI-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: 2-(1-azepanyl)-N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.310517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7396874
• LogD (pH = 7.4): -1.2951798
• Log P: 1.8197707
• 摩尔折射率: 107.9406 cm^3
• 极化性: 42.55674 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 2.98
• LOG S: -4.45
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4