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

• ChemBase编号: 371177
• 分子式: C31H35N3O3
• 平均质量: 497.6279
• 单一同位素质量: 497.267842
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)CC)OCc1cnccc1)CCN(C(=O)c1cc(c(cc1)C)C)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C31H35N3O3/c1-4-27(35)33-28-25-9-5-6-10-26(25)31(29(28)37-20-23-8-7-15-32-19-23)13-16-34(17-14-31)30(36)24-12-11-21(2)22(3)18-24/h5-12,15,18-19,28-29H,4,13-14,16-17,20H2,1-3H3,(H,33,35)/t28-,29+/m1/s1
• InChIKey: DLPXPMLRCMCZJN-WDYNHAJCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.07001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.271486
• LogD (pH = 7.4): 4.330807
• Log P: 4.3316336
• 摩尔折射率: 145.17 cm^3
• 极化性: 55.66871 Å^3
• 极化表面积: 71.53 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: 3.45
• LOG S: -7.16
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5