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

• ChemBase编号: 340989
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: C12(c3c([C@@H](NC(=O)C4CC4)[C@@H]1OCC=C)cccc3)CCN(C(=O)c1c(n3nccc3)cccc1)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)C2CC2)c2c(C31CCN(CC3)C(=O)c1ccccc1n1cccn1)cccc2
• InChI: InChI=1S/C30H32N4O3/c1-2-20-37-27-26(32-28(35)21-12-13-21)22-8-3-5-10-24(22)30(27)14-18-33(19-15-30)29(36)23-9-4-6-11-25(23)34-17-7-16-31-34/h2-11,16-17,21,26-27H,1,12-15,18-20H2,(H,32,35)/t26-,27+/m1/s1
• InChIKey: SMSXOABUXBXVAV-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.148295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6942623
• LogD (pH = 7.4): 3.6943173
• Log P: 3.6943188
• 摩尔折射率: 142.9286 cm^3
• 极化性: 55.08565 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -6.7
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7