N-[(2R,3R)-2-methoxy-1'-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 672087
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CC)cccc3)CCN(Cc1n(ccc1)c1cnccc1)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C27H32N4O2/c1-3-24(32)29-25-22-10-4-5-11-23(22)27(26(25)33-2)12-16-30(17-13-27)19-21-9-7-15-31(21)20-8-6-14-28-18-20/h4-11,14-15,18,25-26H,3,12-13,16-17,19H2,1-2H3,(H,29,32)/t25-,26+/m1/s1
• InChIKey: KCDHUJLAOWBOMU-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-((2R*,3R*)-2-methoxy-1'-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.51086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44435307
• LogD (pH = 7.4): 2.392626
• Log P: 3.1052418
• 摩尔折射率: 139.7758 cm^3
• 极化性: 51.083138 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.61
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4