N-[(2R,3R)-2-methoxy-1'-(quinolin-6-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase编号: 335394
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OC)cccc3)CCN(Cc1cc3c(nccc3)cc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)Cc1ccc3c(c1)cccn3)cccc2
• InChI: InChI=1S/C28H33N3O2/c1-19(2)27(32)30-25-22-8-4-5-9-23(22)28(26(25)33-3)12-15-31(16-13-28)18-20-10-11-24-21(17-20)7-6-14-29-24/h4-11,14,17,19,25-26H,12-13,15-16,18H2,1-3H3,(H,30,32)/t25-,26+/m1/s1
• InChIKey: WTRSSFIGDCDFFC-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(quinolin-6-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(quinolin-6-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(6-quinolinylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.47158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3101982
• LogD (pH = 7.4): 3.1068635
• Log P: 4.1420355
• 摩尔折射率: 130.7986 cm^3
• 极化性: 52.486614 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.45
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3