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

• ChemBase编号: 585328
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: C12(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]1OC)cccc3)CCN(C(=O)C1=CCCC1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)C1=CCCC1)cccc2
• InChI: InChI=1S/C26H29N3O3/c1-32-23-22(28-24(30)21-12-6-7-15-27-21)19-10-4-5-11-20(19)26(23)13-16-29(17-14-26)25(31)18-8-2-3-9-18/h4-8,10-12,15,22-23H,2-3,9,13-14,16-17H2,1H3,(H,28,30)/t22-,23+/m1/s1
• InChIKey: KFECSMHDKYJIQD-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(cyclopent-1-ene-1-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-(cyclopent-1-ene-1-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• 别名: N-[(2R*,3R*)-1'-(1-cyclopenten-1-ylcarbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.609618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.784935
• LogD (pH = 7.4): 2.7849507
• Log P: 2.7849534
• 摩尔折射率: 122.9532 cm^3
• 极化性: 47.110912 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -5.98
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3