N-[(2R,3R)-2-methoxy-1'-(1-phenylcyclopropanecarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide

• ChemBase编号: 400318
• 分子式: C30H31N3O3
• 平均质量: 481.58544
• 单一同位素质量: 481.23654187
• SMILES: C1(C(=O)N2CCC3(c4c([C@@H](NC(=O)c5ccncc5)[C@@H]3OC)cccc4)CC2)(CC1)c1ccccc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)C1(CC1)c1ccccc1)cccc2
• InChI: InChI=1S/C30H31N3O3/c1-36-26-25(32-27(34)21-11-17-31-18-12-21)23-9-5-6-10-24(23)30(26)15-19-33(20-16-30)28(35)29(13-14-29)22-7-3-2-4-8-22/h2-12,17-18,25-26H,13-16,19-20H2,1H3,(H,32,34)/t25-,26+/m1/s1
• InChIKey: IMZKDQWVQYZLHJ-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(1-phenylcyclopropanecarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(1-phenylcyclopropanecarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[(1-phenylcyclopropyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.8775835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3463717
• LogD (pH = 7.4): 3.3493578
• Log P: 3.3493962
• 摩尔折射率: 137.8433 cm^3
• 极化性: 53.255417 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 4.67
• LOG S: -5.91
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4