N-[(2R,3R)-1'-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase编号: 317745
• 分子式: C27H32ClN3O3
• 平均质量: 482.01428
• 单一同位素质量: 481.21321958
• SMILES: c1(C(=O)N2CCC3(c4c([C@@H](NC(=O)C(C)C)[C@@H]3OC)cccc4)CC2)c(nc2c(c1)CCC2)Cl
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)c1cc3CCCc3nc1Cl)cccc2
• InChI: InChI=1S/C27H32ClN3O3/c1-16(2)25(32)30-22-18-8-4-5-9-20(18)27(23(22)34-3)11-13-31(14-12-27)26(33)19-15-17-7-6-10-21(17)29-24(19)28/h4-5,8-9,15-16,22-23H,6-7,10-14H2,1-3H3,(H,30,32)/t22-,23+/m1/s1
• InChIKey: DYDKIWIGYNQHOQ-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[(2R,3R)-1'-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• 别名: N-{(2R*,3R*)-1'-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.666696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.829117
• LogD (pH = 7.4): 3.829125
• Log P: 3.8291273
• 摩尔折射率: 133.373 cm^3
• 极化性: 50.99275 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -6.75
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 2