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

• ChemBase编号: 514494
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)CC)OCc1cnccc1)CCN(C(=O)C1(CC1)C)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)C1(C)CC1
• InChI: InChI=1S/C27H33N3O3/c1-3-22(31)29-23-20-8-4-5-9-21(20)27(24(23)33-18-19-7-6-14-28-17-19)12-15-30(16-13-27)25(32)26(2)10-11-26/h4-9,14,17,23-24H,3,10-13,15-16,18H2,1-2H3,(H,29,31)/t23-,24+/m1/s1
• InChIKey: CDYQEVSYSPYAFK-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.250794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7262785
• LogD (pH = 7.4): 2.785601
• Log P: 2.7864268
• 摩尔折射率: 126.3173 cm^3
• 极化性: 49.399357 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: 1.55
• LOG S: -4.74
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5