N-[(2R,3R)-1'-(cyclopent-1-ene-1-carbonyl)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase编号: 322716
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: C12(c3c([C@@H](NC(=O)c4cnccc4)[C@@H]1OCC)cccc3)CCN(C(=O)C1=CCCC1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)C1=CCCC1)cccc2
• InChI: InChI=1S/C27H31N3O3/c1-2-33-24-23(29-25(31)20-10-7-15-28-18-20)21-11-5-6-12-22(21)27(24)13-16-30(17-14-27)26(32)19-8-3-4-9-19/h5-8,10-12,15,18,23-24H,2-4,9,13-14,16-17H2,1H3,(H,29,31)/t23-,24+/m1/s1
• InChIKey: RMCPOCGLHNLFFC-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(cyclopent-1-ene-1-carbonyl)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-(cyclopent-1-ene-1-carbonyl)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• 别名: N-[(2R*,3R*)-1'-(1-cyclopenten-1-ylcarbonyl)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.529695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7508569
• LogD (pH = 7.4): 2.7558465
• Log P: 2.7559109
• 摩尔折射率: 128.0738 cm^3
• 极化性: 48.946976 Å^3
• 极化表面积: 71.53 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: 3.4
• LOG S: -6.05
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3