N-[(2R,3R)-1'-(3-methoxypropanoyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 384601
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)CC)OCc1cnccc1)CCN(C(=O)CCOC)CC2
• Canonical SMILES: COCCC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2OCc1cccnc1)NC(=O)CC
• InChI: InChI=1S/C26H33N3O4/c1-3-22(30)28-24-20-8-4-5-9-21(20)26(25(24)33-18-19-7-6-13-27-17-19)11-14-29(15-12-26)23(31)10-16-32-2/h4-9,13,17,24-25H,3,10-12,14-16,18H2,1-2H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: KTXXWRFGDMRHSJ-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(3-methoxypropanoyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-1'-(3-methoxypropanoyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-1'-(3-methoxypropanoyl)-2-(3-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.137798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4533598
• LogD (pH = 7.4): 1.5126814
• Log P: 1.5135075
• 摩尔折射率: 125.5699 cm^3
• 极化性: 48.9839 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -4.15
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6