2-methoxy-N-[(2R,3R)-2-methoxy-1'-(6-methylpyridine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide

• ChemBase编号: 330813
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: C12(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]1OC)cccc3)CCN(C(=O)c1nc(ccc1)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccc2OC)c2c(C31CCN(CC3)C(=O)c1cccc(n1)C)cccc2
• InChI: InChI=1S/C29H31N3O4/c1-19-9-8-13-23(30-19)28(34)32-17-15-29(16-18-32)22-12-6-4-10-20(22)25(26(29)36-3)31-27(33)21-11-5-7-14-24(21)35-2/h4-14,25-26H,15-18H2,1-3H3,(H,31,33)/t25-,26+/m1/s1
• InChIKey: SXRBFUPFTHUVRY-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(2R,3R)-2-methoxy-1'-(6-methylpyridine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• IUPAC传统名: 2-methoxy-N-[(2R,3R)-2-methoxy-1'-(6-methylpyridine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• 别名: 2-methoxy-N-{(2R*,3R*)-2-methoxy-1'-[(6-methyl-2-pyridinyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 14.1784315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0934174
• LogD (pH = 7.4): 3.0935042
• Log P: 3.0935054
• 摩尔折射率: 137.2013 cm^3
• 极化性: 52.536076 Å^3
• 极化表面积: 80.76 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: 1
• Log P: 2.69
• LOG S: -5.96
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 3