N-[(2R,3R)-1'-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase编号: 386222
• 分子式: C28H33ClN4O2
• 平均质量: 493.04022
• 单一同位素质量: 492.229204
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OC)cccc3)CCN(Cc1n(c3ncc(cc3)Cl)ccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)Cc1cccn1c1ccc(cn1)Cl)cccc2
• InChI: InChI=1S/C28H33ClN4O2/c1-19(2)27(34)31-25-22-8-4-5-9-23(22)28(26(25)35-3)12-15-32(16-13-28)18-21-7-6-14-33(21)24-11-10-20(29)17-30-24/h4-11,14,17,19,25-26H,12-13,15-16,18H2,1-3H3,(H,31,34)/t25-,26+/m1/s1
• InChIKey: SABKHAIYCKIDIG-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[(2R,3R)-1'-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• 别名: N-((2R*,3R*)-1'-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.459545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.381882
• LogD (pH = 7.4): 4.145809
• Log P: 4.84673
• 摩尔折射率: 149.4686 cm^3
• 极化性: 54.101364 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 4.18
• LOG S: -6.31
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4