N-[(2R,3R)-2-(2-methoxyethoxy)-1'-(1H-pyrazol-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 486052
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(Cc1n[nH]cc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1n[nH]cc1)cccc2
• InChI: InChI=1S/C23H32N4O3/c1-3-20(28)25-21-18-6-4-5-7-19(18)23(22(21)30-15-14-29-2)9-12-27(13-10-23)16-17-8-11-24-26-17/h4-8,11,21-22H,3,9-10,12-16H2,1-2H3,(H,24,26)(H,25,28)/t21-,22+/m1/s1
• InChIKey: HWFNPBYFZPWRQX-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-(1H-pyrazol-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-(1H-pyrazol-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-2-(2-methoxyethoxy)-1'-(1H-pyrazol-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.196917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.63833463
• LogD (pH = 7.4): 1.1194619
• Log P: 1.7800747
• 摩尔折射率: 116.5115 cm^3
• 极化性: 45.167263 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.21
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6