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

• ChemBase编号: 834231
• 分子式: C29H40N2O3
• 平均质量: 464.6395
• 单一同位素质量: 464.30389315
• SMILES: C12(c3c([C@@H](NC(=O)C4CC4)[C@@H]1OCC=C)cccc3)CCN(C(=O)CCC1CCCCC1)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)C2CC2)c2c(C31CCN(CC3)C(=O)CCC1CCCCC1)cccc2
• InChI: InChI=1S/C29H40N2O3/c1-2-20-34-27-26(30-28(33)22-13-14-22)23-10-6-7-11-24(23)29(27)16-18-31(19-17-29)25(32)15-12-21-8-4-3-5-9-21/h2,6-7,10-11,21-22,26-27H,1,3-5,8-9,12-20H2,(H,30,33)/t26-,27+/m1/s1
• InChIKey: IJUNWOKKWHZPLO-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 134.2747 cm^3
• 极化性: 52.63096 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.3157215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5009975
• LogD (pH = 7.4): 4.5009975
• Log P: 4.500998

Provided by Chembridge

• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 3.99
• LOG S: -6.37