N-[(2R,3R)-2-ethoxy-1'-[(5-methylfuran-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 339922
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(Cc1oc(cc1)C)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1ccc(o1)C)cccc2
• InChI: InChI=1S/C24H32N2O3/c1-4-21(27)25-22-19-8-6-7-9-20(19)24(23(22)28-5-2)12-14-26(15-13-24)16-18-11-10-17(3)29-18/h6-11,22-23H,4-5,12-16H2,1-3H3,(H,25,27)/t22-,23+/m1/s1
• InChIKey: BIERBGQUEFFFAN-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-[(5-methylfuran-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-[(5-methylfuran-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-{(2R*,3R*)-2-ethoxy-1'-[(5-methyl-2-furyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.141574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.048736364
• LogD (pH = 7.4): 1.6153907
• Log P: 3.0580103
• 摩尔折射率: 114.592 cm^3
• 极化性: 44.45143 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.59
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 3