N-[(2R,3R)-1'-(4-methyl-1H-imidazole-2-carbonyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 526278
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)CC)OCc1cnccc1)CCN(C(=O)c1nc(c[nH]1)C)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C27H31N5O3/c1-3-22(33)31-23-20-8-4-5-9-21(20)27(24(23)35-17-19-7-6-12-28-16-19)10-13-32(14-11-27)26(34)25-29-15-18(2)30-25/h4-9,12,15-16,23-24H,3,10-11,13-14,17H2,1-2H3,(H,29,30)(H,31,33)/t23-,24+/m1/s1
• InChIKey: SGXGAXCSDSUZJR-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(4-methyl-1H-imidazole-2-carbonyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-1'-(4-methyl-1H-imidazole-2-carbonyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-1'-[(4-methyl-1H-imidazol-2-yl)carbonyl]-2-(3-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 11.234835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6332799
• LogD (pH = 7.4): 1.6943265
• Log P: 1.6952357
• 摩尔折射率: 132.1111 cm^3
• 极化性: 50.738678 Å^3
• 极化表面积: 100.21 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: 2
• Log P: 1.03
• LOG S: -5.76
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5