N-[(2R,3R)-2-ethoxy-1'-(1H-indol-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 319058
• 分子式: C27H33N3O2
• 平均质量: 431.56982
• 单一同位素质量: 431.25727731
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(Cc1c[nH]c3c1cccc3)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1c[nH]c3c1cccc3)cccc2
• InChI: InChI=1S/C27H33N3O2/c1-3-24(31)29-25-21-10-5-7-11-22(21)27(26(25)32-4-2)13-15-30(16-14-27)18-19-17-28-23-12-8-6-9-20(19)23/h5-12,17,25-26,28H,3-4,13-16,18H2,1-2H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: GOVPBOVRNVJRPM-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-(1H-indol-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-(1H-indol-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-2-ethoxy-1'-(1H-indol-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.57486
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1016527
• LogD (pH = 7.4): 2.8662004
• Log P: 3.8969643
• 摩尔折射率: 128.1379 cm^3
• 极化性: 51.07128 Å^3
• 极化表面积: 57.36 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: 3
• 质子供体: 2
• Log P: 3.92
• LOG S: -5.05
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 3