N-[(2S)-1-[(2R,3R)-2-methoxy-3-(2-phenylacetamido)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-1-oxopropan-2-yl]acetamide

• ChemBase编号: 341091
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(C(=O)[C@@H](NC(=O)C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)C(=O)[C@@H](NC(=O)C)C)cccc2
• InChI: InChI=1S/C27H33N3O4/c1-18(28-19(2)31)26(33)30-15-13-27(14-16-30)22-12-8-7-11-21(22)24(25(27)34-3)29-23(32)17-20-9-5-4-6-10-20/h4-12,18,24-25H,13-17H2,1-3H3,(H,28,31)(H,29,32)/t18-,24+,25-/m0/s1
• InChIKey: HBIPTYGMJYCYEB-MUEKUWCCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-[(2R,3R)-2-methoxy-3-(2-phenylacetamido)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-1-oxopropan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-[(2R,3R)-2-methoxy-3-(2-phenylacetamido)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-1-oxopropan-2-yl]acetamide
• 别名: N-[(2R,3R)-1'-(N-acetyl-L-alanyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.737356
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5411005
• LogD (pH = 7.4): 1.5410987
• Log P: 1.5411005
• 摩尔折射率: 129.3538 cm^3
• 极化性: 50.400776 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 1.42
• LOG S: -4.42
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5