N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-(pyridine-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclopropanecarboxamide

• ChemBase编号: 560737
• 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)C4CC4)[C@@H]1OCC=C)cccc3)CCN(C(=O)c1cnccc1)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)C2CC2)c2c(C31CCN(CC3)C(=O)c1cccnc1)cccc2
• InChI: InChI=1S/C26H29N3O3/c1-2-16-32-23-22(28-24(30)18-9-10-18)20-7-3-4-8-21(20)26(23)11-14-29(15-12-26)25(31)19-6-5-13-27-17-19/h2-8,13,17-18,22-23H,1,9-12,14-16H2,(H,28,30)/t22-,23+/m1/s1
• InChIKey: BDMPMVHIBUFFDM-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-(pyridine-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-(pyridine-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclopropanecarboxamide
• 别名: N-[(2R*,3R*)-2-(allyloxy)-1'-(3-pyridinylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.000873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3858817
• LogD (pH = 7.4): 2.390764
• Log P: 2.3908277
• 摩尔折射率: 122.41 cm^3
• 极化性: 47.10584 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: 1.52
• LOG S: -5.2
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6