N-[(2R,3R)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide

• ChemBase编号: 691906
• 分子式: C30H32N2O3
• 平均质量: 468.58668
• 单一同位素质量: 468.24129289
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)Cc1ccccc1)O)CCN(Cc1cc3c(OCC3)cc1)CC2
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1ccc2c(c1)CCO2)Cc1ccccc1
• InChI: InChI=1S/C30H32N2O3/c33-27(19-21-6-2-1-3-7-21)31-28-24-8-4-5-9-25(24)30(29(28)34)13-15-32(16-14-30)20-22-10-11-26-23(18-22)12-17-35-26/h1-11,18,28-29,34H,12-17,19-20H2,(H,31,33)/t28-,29+/m1/s1
• InChIKey: PSYUFKICVAWCPF-WDYNHAJCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• IUPAC传统名: N-[(2R,3R)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• 别名: N-[(2R*,3R*)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.196252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7878539
• LogD (pH = 7.4): 2.4927418
• Log P: 3.814289
• 摩尔折射率: 137.4194 cm^3
• 极化性: 53.382835 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.01
• LOG S: -5.37
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5