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

• ChemBase编号: 453760
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: C12(c3c([C@@H](NC(=O)C4CC4)[C@@H]1OCC=C)cccc3)CCN(C(=O)CCCn1ncnc1)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)C2CC2)c2c(C31CCN(CC3)C(=O)CCCn1cncn1)cccc2
• InChI: InChI=1S/C26H33N5O3/c1-2-16-34-24-23(29-25(33)19-9-10-19)20-6-3-4-7-21(20)26(24)11-14-30(15-12-26)22(32)8-5-13-31-18-27-17-28-31/h2-4,6-7,17-19,23-24H,1,5,8-16H2,(H,29,33)/t23-,24+/m1/s1
• InChIKey: ZFYKTANITJZXHS-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3157215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6956697
• LogD (pH = 7.4): 1.6959114
• Log P: 1.695915
• 摩尔折射率: 140.9272 cm^3
• 极化性: 49.682995 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.18
• LOG S: -4.69
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9