N-[(2R,3R)-2-methoxy-1'-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 322881
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CC)cccc3)CCN(Cc1n[nH]c(c1)C(C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1n[nH]c(c1)C(C)C)cccc2
• InChI: InChI=1S/C24H34N4O2/c1-5-21(29)25-22-18-8-6-7-9-19(18)24(23(22)30-4)10-12-28(13-11-24)15-17-14-20(16(2)3)27-26-17/h6-9,14,16,22-23H,5,10-13,15H2,1-4H3,(H,25,29)(H,26,27)/t22-,23+/m1/s1
• InChIKey: GGGLEMJGRCBNDF-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-1'-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-{(2R*,3R*)-1'-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.1927
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.59325194
• LogD (pH = 7.4): 2.3337872
• Log P: 2.9141068
• 摩尔折射率: 119.6133 cm^3
• 极化性: 46.23433 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 2.69
• LOG S: -4.53
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3