N-[(2R,3R)-1'-[2-(1H-indazol-3-yl)acetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide

• ChemBase编号: 620835
• 分子式: C29H29N5O3
• 平均质量: 495.57226
• 单一同位素质量: 495.22703981
• SMILES: C12(c3c([C@@H](NC(=O)c4ccncc4)[C@@H]1OC)cccc3)CCN(C(=O)Cc1n[nH]c3c1cccc3)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)Cc1n[nH]c3c1cccc3)cccc2
• InChI: InChI=1S/C29H29N5O3/c1-37-27-26(31-28(36)19-10-14-30-15-11-19)20-6-2-4-8-22(20)29(27)12-16-34(17-13-29)25(35)18-24-21-7-3-5-9-23(21)32-33-24/h2-11,14-15,26-27H,12-13,16-18H2,1H3,(H,31,36)(H,32,33)/t26-,27+/m1/s1
• InChIKey: RMKZMPSTKBUYMM-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[2-(1H-indazol-3-yl)acetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-[2-(1H-indazol-3-yl)acetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• 别名: N-[(2R*,3R*)-1'-(1H-indazol-3-ylacetyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 11.708918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4200015
• LogD (pH = 7.4): 2.4229746
• Log P: 2.4230337
• 摩尔折射率: 140.2131 cm^3
• 极化性: 54.61202 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.81
• LOG S: -5.77
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 4